4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-N,3-dimethylbenzamide

• ChemBase编号: 422238
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1c(cc(C(=O)NC)cc1)C)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H27N5O2/c1-13-11-14(19(26)21-2)9-10-16(13)22-20(27)25(3)12-18-15-7-5-4-6-8-17(15)23-24-18/h9-11H,4-8,12H2,1-3H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: UKGUIUZPRCXWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-N,3-dimethylbenzamide
• IUPAC传统名: 4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-N,3-dimethylbenzamide
• 别名: 4-({[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]carbonyl}amino)-N,3-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.933778
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.683434
• LogD (pH = 7.4): 2.6835434
• Log P: 2.683546
• 摩尔折射率: 108.2999 cm^3
• 极化性: 39.356922 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4