3-(4-hydroxyphenyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 618980
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H17N5O3/c1-27-13-6-7-14-16(8-13)22-18(21-14)10-20-19(26)17-9-15(23-24-17)11-2-4-12(25)5-3-11/h2-9,25H,10H2,1H3,(H,20,26)(H,21,22)(H,23,24)
• InChIKey: XZQVQBUTBVAZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.144036
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.7115655
• LogD (pH = 7.4): 1.9162257
• Log P: 1.9274842
• 摩尔折射率: 99.6564 cm^3
• 极化性: 39.790264 Å^3
• 极化表面积: 115.92 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: 5
• 质子供体: 4
• Log P: 1.36
• LOG S: -2.43
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 5