4-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 728195
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2c(n[nH]c2)C(=O)O)CC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H24N6O2/c24-17(25)15-13(10-18-20-15)11-22-8-5-12(6-9-22)16-21-19-14-4-2-1-3-7-23(14)16/h10,12H,1-9,11H2,(H,18,20)(H,24,25)
• InChIKey: ZGBUGVNNKYWUJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1600697
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6922135
• LogD (pH = 7.4): -1.7502261
• Log P: -1.6927743
• 摩尔折射率: 96.0149 cm^3
• 极化性: 35.145344 Å^3
• 极化表面积: 99.93 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: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.23
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4