4-chloro-1,5-dimethyl-N-[2-(pyridin-3-yloxy)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 609874
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C14H17ClN4O2/c1-9(21-11-5-4-6-16-8-11)7-17-14(20)13-12(15)10(2)19(3)18-13/h4-6,8-9H,7H2,1-3H3,(H,17,20)
• InChIKey: DUQVYVINTSXMQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.457143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4400078
• LogD (pH = 7.4): 1.5068558
• Log P: 1.5078307
• 摩尔折射率: 91.3331 cm^3
• 极化性: 30.380836 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.13
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5