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

• ChemBase编号: 686181
• 分子式: C15H17ClF3N5O
• 平均质量: 375.7765896
• 单一同位素质量: 375.10737253
• SMILES: c1(c(c(n(n1)C)C(=O)NCC1(Cn2c(ncc2)C)CC1)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C15H17ClF3N5O/c1-9-20-5-6-24(9)8-14(3-4-14)7-21-13(25)11-10(16)12(15(17,18)19)22-23(11)2/h5-6H,3-4,7-8H2,1-2H3,(H,21,25)
• InChIKey: SJNVJKKTIDTRQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.014239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84871393
• LogD (pH = 7.4): 1.6177084
• Log P: 1.8610674
• 摩尔折射率: 97.4242 cm^3
• 极化性: 31.693918 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.84
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6