3-(4-hydroxyphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 321893
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1nc2c(n1C)cccc2)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H19N5O2/c1-24(12-19-21-15-5-3-4-6-18(15)25(19)2)20(27)17-11-16(22-23-17)13-7-9-14(26)10-8-13/h3-11,26H,12H2,1-2H3,(H,22,23)
• InChIKey: MMCSSGVOHQQAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.133496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4391198
• LogD (pH = 7.4): 2.5233328
• Log P: 2.5325077
• 摩尔折射率: 102.9866 cm^3
• 极化性: 40.891354 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 1.38
• LOG S: -2.43
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4