4-chloro-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 864901
• 分子式: C16H18ClF3N4O
• 平均质量: 374.7885296
• 单一同位素质量: 374.11212356
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)Cc1ccccn1)C
• InChI: InChI=1S/C16H18ClF3N4O/c1-10(2)8-24(9-11-6-4-5-7-21-11)15(25)13-12(17)14(16(18,19)20)22-23(13)3/h4-7,10H,8-9H2,1-3H3
• InChIKey: OPLIUUJCMIWQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-isobutyl-1-methyl-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3017457
• LogD (pH = 7.4): 3.3191912
• Log P: 3.3194187
• 摩尔折射率: 99.7949 cm^3
• 极化性: 32.814423 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.93
• LOG S: -3.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6