4-chloro-N-cyclopropyl-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 572354
• 分子式: C14H15ClF3N5O
• 平均质量: 361.7500096
• 单一同位素质量: 361.09172247
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C14H15ClF3N5O/c1-21-6-5-19-9(21)7-23(8-3-4-8)13(24)11-10(15)12(14(16,17)18)20-22(11)2/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: QSJVFHFJVDEPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-cyclopropyl-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-cyclopropyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-cyclopropyl-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.3068278
• LogD (pH = 7.4): 1.8376037
• Log P: 1.8552531
• 摩尔折射率: 93.1195 cm^3
• 极化性: 29.891245 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 1.0
• LOG S: -2.69
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3