4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(5-chloropyridine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 728712
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)c2cc(Cl)cnc2)CC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H23ClN4O3/c1-18(2,3)15-4-7-24(22-15)19(17(26)27)5-8-23(9-6-19)16(25)13-10-14(20)12-21-11-13/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,26,27)
• InChIKey: KRDSESBKZHGQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(5-chloropyridine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(5-chloropyridine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-chloropyridin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5919456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5660374
• LogD (pH = 7.4): -0.83473766
• Log P: 2.277605
• 摩尔折射率: 112.4204 cm^3
• 极化性: 38.75166 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.89
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4