1-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 488581
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(N1CCC(CC1)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(c1ccc(cc1)C)N1CCC(CC1)C)C
• InChI: InChI=1S/C23H34N4O/c1-5-6-20-15-21(26(4)25-20)23(28)24-16-22(19-9-7-17(2)8-10-19)27-13-11-18(3)12-14-27/h7-10,15,18,22H,5-6,11-14,16H2,1-4H3,(H,24,28)
• InChIKey: OAIRAJRQHKAUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[2-(4-methylphenyl)-2-(4-methyl-1-piperidinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.418539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3558362
• LogD (pH = 7.4): 3.12341
• Log P: 4.1255894
• 摩尔折射率: 126.6671 cm^3
• 极化性: 44.073143 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.3
• LOG S: -4.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7