4-chloro-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 709506
• 分子式: C14H14ClF3N4O2
• 平均质量: 362.7347696
• 单一同位素质量: 362.07573805
• SMILES: c1(c(c(n(n1)C)C(=O)NCCCOc1cnccc1)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCCCOc1cccnc1
• InChI: InChI=1S/C14H14ClF3N4O2/c1-22-11(10(15)12(21-22)14(16,17)18)13(23)20-6-3-7-24-9-4-2-5-19-8-9/h2,4-5,8H,3,6-7H2,1H3,(H,20,23)
• InChIKey: UDMCMZWRZPKGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-[3-(pyridin-3-yloxy)propyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.021516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6796458
• LogD (pH = 7.4): 1.7485304
• Log P: 1.7495037
• 摩尔折射率: 92.4812 cm^3
• 极化性: 29.973673 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.16
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6