N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 358631
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1(CC1)c1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)17(18-24-23-16-8-11-21-12-13-25(16)18)22-19(26)20(9-10-20)15-6-4-3-5-7-15/h3-7,14,17,21H,8-13H2,1-2H3,(H,22,26)
• InChIKey: SYURNGLAKPKPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.881265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2703735
• LogD (pH = 7.4): 0.21487693
• Log P: 1.7586588
• Molar Refractivity: 102.16 cm^3
• Polarizability: 39.06922 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.87
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5