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

• ChemBase编号: 383724
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCC(N1CCC(CC1)C)c1ccc(cc1)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCC(c1ccc(cc1)C)N1CCC(CC1)C
• InChI: InChI=1S/C22H32N4O/c1-5-26-18(4)20(14-24-26)22(27)23-15-21(19-8-6-16(2)7-9-19)25-12-10-17(3)11-13-25/h6-9,14,17,21H,5,10-13,15H2,1-4H3,(H,23,27)
• InChIKey: RIYJUQWHRKMDSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7453375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71236
• LogD (pH = 7.4): 2.479528
• Log P: 3.485483
• 摩尔折射率: 122.8685 cm^3
• 极化性: 42.22991 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6