3-(1H-pyrazol-4-yl)-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 488662
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n12c(nnc1CCNC(=O)c1cc(c3c[nH]nc3)ccc1)CCNCC2
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C18H21N7O/c26-18(14-3-1-2-13(10-14)15-11-21-22-12-15)20-7-5-17-24-23-16-4-6-19-8-9-25(16)17/h1-3,10-12,19H,4-9H2,(H,20,26)(H,21,22)
• InChIKey: LPCMDIATVJGFFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416593
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.158859
• LogD (pH = 7.4): -1.6809704
• Log P: -0.12461871
• 摩尔折射率: 100.8688 cm^3
• 极化性: 38.131256 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.2
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5