N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 407704
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)c1cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O/c1-10(2)25-9-11(7-22-25)16(26)21-8-15-23-13-6-12(17(18,19)20)4-5-14(13)24(15)3/h4-7,9-10H,8H2,1-3H3,(H,21,26)
• InChIKey: WJDSCLBBCVWEHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.309175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3736312
• LogD (pH = 7.4): 2.4334044
• Log P: 2.4342275
• 摩尔折射率: 101.8244 cm^3
• 极化性: 33.999317 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5