N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 830470
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: C(=O)(C(Cn1nccc1)C)N(Cc1ncccc1C)C
• Canonical SMILES: O=C(C(Cn1cccn1)C)N(Cc1ncccc1C)C
• InChI: InChI=1S/C15H20N4O/c1-12-6-4-7-16-14(12)11-18(3)15(20)13(2)10-19-9-5-8-17-19/h4-9,13H,10-11H2,1-3H3
• InChIKey: COODFZAYONPBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-3-(pyrazol-1-yl)propanamide
• 别名: N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3439742
• LogD (pH = 7.4): 1.4004188
• Log P: 1.4011917
• 摩尔折射率: 88.9102 cm^3
• 极化性: 29.850864 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -0.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5