4-(1H-pyrazol-1-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 599216
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H22N6O3/c24-15(14-20-19-13-5-2-1-3-9-22(13)14)21-11-6-17(7-12-21,16(25)26)23-10-4-8-18-23/h4,8,10H,1-3,5-7,9,11-12H2,(H,25,26)
• InChIKey: LJLJXQQQBZFTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2533274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2984827
• LogD (pH = 7.4): -3.468368
• Log P: -0.29742903
• 摩尔折射率: 105.5615 cm^3
• 极化性: 34.7955 Å^3
• 极化表面积: 106.14 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.09
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3