N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 773437
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H23N5O2/c1-25(12-18-13-7-3-2-4-9-15(13)21-24-18)20(27)17-11-16(22-23-17)14-8-5-6-10-19(14)26/h5-6,8,10-11,26H,2-4,7,9,12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: YCCLFGMANQUNQX-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}-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.802697
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9956448
• LogD (pH = 7.4): 2.9792933
• Log P: 2.9959793
• 摩尔折射率: 105.1323 cm^3
• 极化性: 39.935604 Å^3
• 极化表面积: 97.9 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: 4
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.42
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4