2-(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 845638
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: c12C(C(=O)N3Cc4c(C3)cnn4CCO)CCCCn1nnn2
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C14H19N7O2/c22-6-5-20-12-9-19(8-10(12)7-15-20)14(23)11-3-1-2-4-21-13(11)16-17-18-21/h7,11,22H,1-6,8-9H2
• InChIKey: JOKHAHKBMJRXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

Provided by Chembridge

• Log P: -1.96
• LOG S: -1.15
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 106.2203 cm^3
• 极化性: 30.543625 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.394795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8995864
• LogD (pH = 7.4): -0.89953595
• Log P: -0.8995353