1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 752667
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(C(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)C(=O)NCc1ccc(cc1)C)C)C
• InChI: InChI=1S/C23H32N4O2/c1-16(2)13-20-14-21(26(4)25-20)23(29)27-11-9-19(10-12-27)22(28)24-15-18-7-5-17(3)6-8-18/h5-8,14,16,19H,9-13,15H2,1-4H3,(H,24,28)
• InChIKey: VTEJHRPEPXOFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-(4-methylbenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.25977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.910247
• LogD (pH = 7.4): 2.9103308
• Log P: 2.9103317
• 摩尔折射率: 126.8333 cm^3
• 极化性: 43.75009 Å^3
• 极化表面积: 67.23 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: 1.53
• LOG S: -3.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6