4-(4-methyl-1H-pyrazol-1-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 562696
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2n(ncc2)CCC)CC1
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H23N5O3/c1-3-8-21-14(4-7-18-21)15(23)20-9-5-17(6-10-20,16(24)25)22-12-13(2)11-19-22/h4,7,11-12H,3,5-6,8-10H2,1-2H3,(H,24,25)
• InChIKey: RBCKTFOYHIEQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(2-propylpyrazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4363265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1175711
• LogD (pH = 7.4): -2.4433246
• Log P: 0.77699375
• 摩尔折射率: 114.5733 cm^3
• 极化性: 34.50133 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.91
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5