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

• ChemBase编号: 351040
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: n12c(nnc1CCN(C(=O)c1cc(Cl)ccc1)CC2)CNC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)NCc1nnc2n1CCN(CC2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN5O2/c19-14-3-1-2-13(10-14)18(26)23-7-6-15-21-22-16(24(15)9-8-23)11-20-17(25)12-4-5-12/h1-3,10,12H,4-9,11H2,(H,20,25)
• InChIKey: NRYSIXMSZQLWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chlorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}cyclopropanecarboxamide
• IUPAC传统名: N-{[7-(3-chlorobenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[7-(3-chlorobenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.886717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6806863
• LogD (pH = 7.4): 0.6807404
• Log P: 0.6807424
• 摩尔折射率: 99.1157 cm^3
• 极化性: 36.954533 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -4.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4