N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 613198
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1nccc(c1)C)C1CC1)C
• InChI: InChI=1S/C18H24N4O/c1-4-5-14-11-16(22(3)21-14)18(23)20-17(13-6-7-13)15-10-12(2)8-9-19-15/h8-11,13,17H,4-7H2,1-3H3,(H,20,23)
• InChIKey: DKASDNMQVYNJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.389641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6901748
• LogD (pH = 7.4): 2.765075
• Log P: 2.7661257
• 摩尔折射率: 101.2954 cm^3
• 极化性: 34.27466 Å^3
• 极化表面积: 59.81 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: 1.9
• LOG S: -1.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6