N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 327651
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H27N5O/c1-12-8-9-16-14(10-12)18(23-21-16)19(25)24(2)11-17-13-6-4-3-5-7-15(13)20-22-17/h12H,3-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: CSIXJOYLHSOQLR-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}-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.251576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8794448
• LogD (pH = 7.4): 2.8795958
• Log P: 2.8796582
• 摩尔折射率: 99.9942 cm^3
• 极化性: 36.71175 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3