1-(5-methyl-1H-indazole-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 605382
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H19N5O3/c1-12-3-4-14-13(11-12)15(21-20-14)16(24)22-9-5-18(6-10-22,17(25)26)23-8-2-7-19-23/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: XHXZBYKVFUJRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1H-indazole-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methyl-1H-indazole-3-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5123343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55924684
• LogD (pH = 7.4): -1.9398735
• Log P: 1.2821732
• 摩尔折射率: 106.1629 cm^3
• 极化性: 36.503624 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.16
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3