1-methyl-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 824961
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1ccncc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C14H18N4O/c1-3-4-12-9-13(18(2)17-12)14(19)16-10-11-5-7-15-8-6-11/h5-9H,3-4,10H2,1-2H3,(H,16,19)
• InChIKey: XAIDJEWIRVLFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.377292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0689226
• LogD (pH = 7.4): 1.1770766
• Log P: 1.1786988
• 摩尔折射率: 85.0891 cm^3
• 极化性: 27.718513 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -0.41
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5