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

• ChemBase编号: 399840
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(nccc1CCC(=O)N(C(c1cnccc1)CCCC)C)C
• Canonical SMILES: CCCCC(N(C(=O)CCc1ccnn1C)C)c1cccnc1
• InChI: InChI=1S/C18H26N4O/c1-4-5-8-17(15-7-6-12-19-14-15)21(2)18(23)10-9-16-11-13-20-22(16)3/h6-7,11-14,17H,4-5,8-10H2,1-3H3
• InChIKey: CYIDGRKDXYKIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-[1-(pyridin-3-yl)pentyl]propanamide
• IUPAC传统名: N-methyl-3-(2-methylpyrazol-3-yl)-N-[1-(pyridin-3-yl)pentyl]propanamide
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(1-pyridin-3-ylpentyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.154235
• LogD (pH = 7.4): 2.2220068
• Log P: 2.2229614
• 摩尔折射率: 103.1176 cm^3
• 极化性: 35.368935 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.6
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8