1,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 478349
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cc(nn1C)C)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-17-15-20(24(3)22-17)21(26)25(14-11-18-7-5-4-6-8-18)16-19-9-12-23(2)13-10-19/h4-8,15,19H,9-14,16H2,1-3H3
• InChIKey: NRMDELFMWWXIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92593455
• LogD (pH = 7.4): 0.68873197
• Log P: 2.251011
• 摩尔折射率: 117.9389 cm^3
• 极化性: 40.467266 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6