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

• ChemBase编号: 630859
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N(C2CC2)Cc2ccncc2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(C1CC1)Cc1ccncc1)C
• InChI: InChI=1S/C17H22N4O/c1-3-4-14-11-16(20(2)19-14)17(22)21(15-5-6-15)12-13-7-9-18-10-8-13/h7-11,15H,3-6,12H2,1-2H3
• InChIKey: IKHWOVFMTACFEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7582537
• LogD (pH = 7.4): 1.8663187
• Log P: 1.8679394
• 摩尔折射率: 97.197 cm^3
• 极化性: 32.511402 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.36
• LOG S: -0.38
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6