1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 670057
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cc(nn1C)CC(C)C)C(=O)O
• InChI: InChI=1S/C18H29N3O3/c1-5-7-18(17(23)24)8-6-9-21(12-18)16(22)15-11-14(10-13(2)3)19-20(15)4/h11,13H,5-10,12H2,1-4H3,(H,23,24)
• InChIKey: IVOGGQAZDFGKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.051023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3921524
• LogD (pH = 7.4): -0.27476764
• Log P: 2.856763
• 摩尔折射率: 104.0096 cm^3
• 极化性: 35.410297 Å^3
• 极化表面积: 75.43 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: 1.69
• LOG S: -3.09
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6