4-chloro-N,1-dimethyl-N-[1-(pyridin-3-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 493775
• 分子式: C15H16ClF3N4O
• 平均质量: 360.7619496
• 单一同位素质量: 360.09647349
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)C)c1cccnc1
• InChI: InChI=1S/C15H16ClF3N4O/c1-4-10(9-6-5-7-20-8-9)22(2)14(24)12-11(16)13(15(17,18)19)21-23(12)3/h5-8,10H,4H2,1-3H3
• InChIKey: NXYJMXFEYVLIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,1-dimethyl-N-[1-(pyridin-3-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N,2-dimethyl-N-[1-(pyridin-3-yl)propyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N,1-dimethyl-N-(1-pyridin-3-ylpropyl)-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): 2.8641357
• LogD (pH = 7.4): 2.9317877
• Log P: 2.932741
• 摩尔折射率: 95.5157 cm^3
• 极化性: 31.006203 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5