1-methyl-3-propyl-N-[3-(pyridin-2-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 832454
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCCc1ncccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C16H22N4O/c1-3-7-14-12-15(20(2)19-14)16(21)18-11-6-9-13-8-4-5-10-17-13/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3,(H,18,21)
• InChIKey: PJTOESCRVHMFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-[3-(pyridin-2-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-[3-(pyridin-2-yl)propyl]pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-[3-(2-pyridinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.444686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7383729
• LogD (pH = 7.4): 1.785211
• Log P: 1.7858446
• 摩尔折射率: 94.0213 cm^3
• 极化性: 31.400394 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.06
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7