N-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-4-yl)propanamide

• ChemBase编号: 730504
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1(nccc1CCC(=O)N(C1CCNCC1)C)C
• Canonical SMILES: CN(C(=O)CCc1ccnn1C)C1CCNCC1
• InChI: InChI=1S/C13H22N4O/c1-16(11-5-8-14-9-6-11)13(18)4-3-12-7-10-15-17(12)2/h7,10-11,14H,3-6,8-9H2,1-2H3
• InChIKey: RQJNFGYOCAHOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-(2-methylpyrazol-3-yl)-N-(piperidin-4-yl)propanamide
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-piperidin-4-ylpropanamide

理论计算性质

JChem

• LogD (pH = 7.4): -3.0035987
• Log P: -0.4683158
• 摩尔折射率: 82.6735 cm^3
• 极化性: 27.477934 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6886008

Provided by Chembridge

• Log P: -0.37
• LOG S: -2.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1