2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide

• ChemBase编号: 577768
• 分子式: C16H17F3N6O
• 平均质量: 366.3409896
• 单一同位素质量: 366.14159385
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1nc2c(n1C)ccc(C(F)(F)F)c2
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C16H17F3N6O/c1-9-5-13(20)25(23-9)8-15(26)21-7-14-22-11-6-10(16(17,18)19)3-4-12(11)24(14)2/h3-6H,7-8,20H2,1-2H3,(H,21,26)
• InChIKey: LQFFXEBOEZZSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.408207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7895151
• LogD (pH = 7.4): 0.8718238
• Log P: 0.8729802
• 摩尔折射率: 100.0306 cm^3
• 极化性: 33.540073 Å^3
• 极化表面积: 90.76 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: 1.67
• LOG S: -3.3
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 5