N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylbenzamide

• ChemBase ID: 315691
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1occc1)/C)CC2)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCn2c(CC1)nnc2C(NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C24H29N5O2/c1-17(15-20-8-6-14-31-20)16-28-11-10-22-26-27-23(29(22)13-12-28)19(3)25-24(30)21-9-5-4-7-18(21)2/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,25,30)/b17-15+
• InChIKey: CAPFZVDNLCGGMR-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylbenzamide
• IUPAC Traditional name: N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylbenzamide
• Synonyms: N-(1-{7-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0597305
• LogD (pH = 7.4): 2.5661314
• Log P: 2.7901895
• Molar Refractivity: 123.7797 cm^3
• Polarizability: 45.800877 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -5.19
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6