5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(2-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 471890
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)NCc1ccccc1F
• InChI: InChI=1S/C21H20FN5O/c1-13-7-18-20(8-14(13)2)27(12-24-18)11-16-9-19(26-25-16)21(28)23-10-15-5-3-4-6-17(15)22/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: ZHCVLIUZHMIULG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.606022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1986287
• LogD (pH = 7.4): 3.7379837
• Log P: 3.786023
• 摩尔折射率: 106.5572 cm^3
• 极化性: 40.255283 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5