N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 411992
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1(nnnc1)c1ccc(C(=O)NCc2n[nH]c3c2CCCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H19N7O/c25-17(12-6-8-13(9-7-12)24-11-19-22-23-24)18-10-16-14-4-2-1-3-5-15(14)20-21-16/h6-9,11H,1-5,10H2,(H,18,25)(H,20,21)
• InChIKey: LIQAELOHXJZNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.864533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8559188
• LogD (pH = 7.4): 1.8560306
• Log P: 1.856032
• 摩尔折射率: 96.8605 cm^3
• 极化性: 35.072124 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4