N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide

• ChemBase ID: 386692
• Molecular Formular: C21H26ClN5O
• Molecular Mass: 399.91704
• Monoisotopic Mass: 399.18258816
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CC1)C
• InChI: InChI=1S/C21H26ClN5O/c1-15(23-21(28)17-7-8-17)20-25-24-19-9-10-26(11-12-27(19)20)14-18(22)13-16-5-3-2-4-6-16/h2-6,13,15,17H,7-12,14H2,1H3,(H,23,28)/b18-13-
• InChIKey: XAQGDBQFSZBCMZ-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
• Synonyms: N-(1-{7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.407732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2437763
• LogD (pH = 7.4): 2.0998323
• Log P: 2.135545
• Molar Refractivity: 113.5105 cm^3
• Polarizability: 42.579308 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -4.02
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6