3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 832610
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1[nH]c(cc1C)CC(NCCC(=O)Nc1cnccc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCCC(=O)Nc1cccnc1
• InChI: InChI=1S/C15H21N5O/c1-11(8-14-9-12(2)19-20-14)17-7-5-15(21)18-13-4-3-6-16-10-13/h3-4,6,9-11,17H,5,7-8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: JKRSYVQNPPZJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-{[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.672192
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8821347
• LogD (pH = 7.4): -1.6397545
• Log P: 0.2953102
• 摩尔折射率: 83.651 cm^3
• 极化性: 31.288261 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -1.96
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7