3-ethyl-1-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 459111
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)CC)C)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-3-17-14-19(23(2)22-17)20(25)21-18-10-7-12-24(15-18)13-11-16-8-5-4-6-9-16/h4-6,8-9,14,18H,3,7,10-13,15H2,1-2H3,(H,21,25)
• InChIKey: KQRWRPLMZVNCNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.53305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06801153
• LogD (pH = 7.4): 1.8420918
• Log P: 2.7246728
• 摩尔折射率: 112.6303 cm^3
• 极化性: 38.546864 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.29
• LOG S: -4.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5