N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 343092
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1n(cc(c1)CCN(C(=O)CCc1cnccc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C15H20N4O/c1-18(9-7-14-11-17-19(2)12-14)15(20)6-5-13-4-3-8-16-10-13/h3-4,8,10-12H,5-7,9H2,1-2H3
• InChIKey: SHRORASEGCPIKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8272806
• LogD (pH = 7.4): 0.9179708
• Log P: 0.91929424
• 摩尔折射率: 89.6963 cm^3
• 极化性: 29.846375 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: 0.13
• LOG S: -1.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6