N-{5-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-2-methoxyphenyl}acetamide

• ChemBase编号: 516093
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cc(NC(=O)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H27N5O3/c1-13(26)21-17-11-14(9-10-19(17)28-3)22-20(27)25(2)12-18-15-7-5-4-6-8-16(15)23-24-18/h9-11H,4-8,12H2,1-3H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: MVRRQNDKZZFQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-2-methoxyphenyl}acetamide
• IUPAC传统名: N-{5-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-2-methoxyphenyl}acetamide
• 别名: N-[5-({[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]carbonyl}amino)-2-methoxyphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.409781
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1757355
• LogD (pH = 7.4): 2.175842
• Log P: 2.1758475
• 摩尔折射率: 110.6098 cm^3
• 极化性: 40.331978 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.99
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5