N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 781304
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CCc1cnccc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CCc1cccnc1)C)CC
• InChI: InChI=1S/C17H24N4O/c1-4-15(5-2)21-17(13(3)11-19-21)20-16(22)9-8-14-7-6-10-18-12-14/h6-7,10-12,15H,4-5,8-9H2,1-3H3,(H,20,22)
• InChIKey: SXMLKKVZKRTYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-3-(pyridin-3-yl)propanamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.123032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0292184
• LogD (pH = 7.4): 3.1198695
• Log P: 3.1211925
• 摩尔折射率: 99.5003 cm^3
• 极化性: 33.443558 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: 1.8
• LOG S: -1.63
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7