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

• ChemBase编号: 391807
• 分子式: C14H20ClF3N4O2
• 平均质量: 368.7824096
• 单一同位素质量: 368.12268824
• SMILES: c1(c(c(n(n1)C)C(=O)NCCN1C(CO)CCCC1)Cl)C(F)(F)F
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C14H20ClF3N4O2/c1-21-11(10(15)12(20-21)14(16,17)18)13(24)19-5-7-22-6-3-2-4-9(22)8-23/h9,23H,2-8H2,1H3,(H,19,24)
• InChIKey: REFQBSMQBBDHLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0017185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8208833
• LogD (pH = 7.4): 0.9200267
• Log P: 1.5018425
• 摩尔折射率: 95.3441 cm^3
• 极化性: 31.207575 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.99
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6