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

• ChemBase编号: 497052
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1CCCN(C1)CCc1ccccc1)C)C(C)C
• InChI: InChI=1S/C23H34N4O/c1-5-27-22(16-21(24-27)18(2)3)23(28)25(4)20-12-9-14-26(17-20)15-13-19-10-7-6-8-11-19/h6-8,10-11,16,18,20H,5,9,12-15,17H2,1-4H3
• InChIKey: NNNMXFRWWDKOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-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): 1.0277566
• LogD (pH = 7.4): 2.788887
• Log P: 3.848143
• 摩尔折射率: 126.8501 cm^3
• 极化性: 44.076363 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7