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

• ChemBase编号: 682827
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H18FN5O/c1-12-24-17-8-13(6-7-18(17)26(12)2)10-22-20(27)16-11-23-25-19(16)14-4-3-5-15(21)9-14/h3-9,11H,10H2,1-2H3,(H,22,27)(H,23,25)
• InChIKey: FXKCQCAXNJBWKA-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-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.66826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2259521
• LogD (pH = 7.4): 2.8608322
• Log P: 2.884996
• 摩尔折射率: 101.5616 cm^3
• 极化性: 39.84461 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4