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

• ChemBase编号: 386319
• 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)OC)C(=O)NCc1nc2c([nH]1)cccc2C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H19N5O2/c1-12-4-3-5-15-19(12)23-18(22-15)11-21-20(26)17-10-16(24-25-17)13-6-8-14(27-2)9-7-13/h3-10H,11H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: LDPMODYIECKADP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.451455
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.513134
• LogD (pH = 7.4): 2.7367923
• Log P: 2.7444708
• 摩尔折射率: 102.7167 cm^3
• 极化性: 40.968002 Å^3
• 极化表面积: 95.69 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: 2.0
• LOG S: -3.54
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5