4-chloro-N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 612949
• 分子式: C13H18ClF3N4O2
• 平均质量: 354.7558296
• 单一同位素质量: 354.10703818
• SMILES: c1(c(c(n(n1)C)C(=O)NCC1(CCNCCC1)O)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCC1(O)CCNCCC1
• InChI: InChI=1S/C13H18ClF3N4O2/c1-21-9(8(14)10(20-21)13(15,16)17)11(22)19-7-12(23)3-2-5-18-6-4-12/h18,23H,2-7H2,1H3,(H,19,22)
• InChIKey: CWQNOQUWSTYOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-[(4-hydroxy-4-azepanyl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.965573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.548988
• LogD (pH = 7.4): -1.7000058
• Log P: 0.6579544
• 摩尔折射率: 90.2034 cm^3
• 极化性: 29.410461 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.38
• LOG S: -2.11
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4