1-methyl-3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 388094
• 分子式: C16H19F3N4O
• 平均质量: 340.3434696
• 单一同位素质量: 340.15109591
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(C(F)(F)F)c1ccccn1)C)C
• InChI: InChI=1S/C16H19F3N4O/c1-10(2)8-11-9-13(23(3)22-11)15(24)21-14(16(17,18)19)12-6-4-5-7-20-12/h4-7,9-10,14H,8H2,1-3H3,(H,21,24)
• InChIKey: FRQGWWQVAITHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.055076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7058866
• LogD (pH = 7.4): 2.7057216
• Log P: 2.7142422
• 摩尔折射率: 94.3109 cm^3
• 极化性: 30.72612 Å^3
• 极化表面积: 59.81 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: 2.34
• LOG S: -2.38
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6