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

• ChemBase编号: 696316
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H21N5O2/c1-13-24-18-9-14(7-8-19(18)26(13)2)11-22-21(27)17-12-23-25-20(17)15-5-4-6-16(10-15)28-3/h4-10,12H,11H2,1-3H3,(H,22,27)(H,23,25)
• InChIKey: XWPQWMDCISLDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.734128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9255791
• LogD (pH = 7.4): 2.5607693
• Log P: 2.5846226
• 摩尔折射率: 107.8084 cm^3
• 极化性: 42.72929 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.61
• LOG S: -4.17
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5