N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 354057
• 分子式: C13H18ClN5O
• 平均质量: 295.76792
• 单一同位素质量: 295.1199879
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCn1ncc(c1)Cl
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C13H18ClN5O/c1-3-5-19-10(2)12(8-17-19)13(20)15-4-6-18-9-11(14)7-16-18/h7-9H,3-6H2,1-2H3,(H,15,20)
• InChIKey: FMZNUDUMJTZZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.748455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3878806
• LogD (pH = 7.4): 1.3879386
• Log P: 1.3879396
• 摩尔折射率: 101.156 cm^3
• 极化性: 29.23358 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.03
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6