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

• ChemBase编号: 385079
• 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)c1c(O)cccc1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C20H19N5O2/c1-12-7-8-14-16(9-12)22-19(21-14)11-25(2)20(27)17-10-15(23-24-17)13-5-3-4-6-18(13)26/h3-10,26H,11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: FVOWIRCQJNEPNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.801825
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5501456
• LogD (pH = 7.4): 2.8006372
• Log P: 2.8222528
• 摩尔折射率: 103.1311 cm^3
• 极化性: 40.900253 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: 1.05
• LOG S: -2.15
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4