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

• ChemBase编号: 587110
• 分子式: C14H12ClF3N6O
• 平均质量: 372.7328896
• 单一同位素质量: 372.07132137
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCc1nc2c(n1C)ccc(C(F)(F)F)c2
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C14H12ClF3N6O/c1-24-8-3-2-6(14(16,17)18)4-7(8)21-9(24)5-20-13(25)11-10(15)12(19)23-22-11/h2-4H,5H2,1H3,(H,20,25)(H3,19,22,23)
• InChIKey: NMMMSYWZMGDFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.382472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7267884
• LogD (pH = 7.4): 1.7822295
• Log P: 1.7874285
• 摩尔折射率: 85.8275 cm^3
• 极化性: 31.807764 Å^3
• 极化表面积: 101.62 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: 3
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 4