N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 770233
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N8O/c26-17(14-4-2-13(3-5-14)11-24-12-20-22-23-24)19-9-15-8-16-10-18-6-1-7-25(16)21-15/h2-5,8,12,18H,1,6-7,9-11H2,(H,19,26)
• InChIKey: FXIXINSPFCBGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.819574
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1334703
• LogD (pH = 7.4): -1.5049707
• Log P: -0.24790901
• 摩尔折射率: 121.138 cm^3
• 极化性: 35.938698 Å^3
• 极化表面积: 102.55 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: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.71
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5