1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 781766
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O)C
• InChI: InChI=1S/C19H29N3O3/c1-5-10-22-12-16(15(4)20-22)17(23)21-11-6-8-19(13-21,18(24)25)9-7-14(2)3/h7,12H,5-6,8-11,13H2,1-4H3,(H,24,25)
• InChIKey: AFINDYGIMCPVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.123092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3130827
• LogD (pH = 7.4): -0.3776337
• Log P: 2.709977
• 摩尔折射率: 109.6278 cm^3
• 极化性: 36.9989 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: 2.71
• LOG S: -4.05
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6