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

• ChemBase编号: 647107
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(nn(c1)CC)C)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CCn1nc(c(c1)CN(C(=O)CCC1CCCCN1C)C)C
• InChI: InChI=1S/C17H30N4O/c1-5-21-13-15(14(2)18-21)12-20(4)17(22)10-9-16-8-6-7-11-19(16)3/h13,16H,5-12H2,1-4H3
• InChIKey: PTZZNIOSRVZEQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9713653
• LogD (pH = 7.4): -0.60623133
• Log P: 1.3848808
• 摩尔折射率: 101.811 cm^3
• 极化性: 34.758316 Å^3
• 极化表面积: 41.37 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: 1.67
• LOG S: -2.86
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6