2-(5-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 861658
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C17H25N7O2/c25-8-7-24-16-12-22(10-13(16)9-19-24)17(26)15-11-23(21-20-15)6-4-14-3-1-2-5-18-14/h9,11,14,18,25H,1-8,10,12H2
• InChIKey: RGNSJUOXPBBXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7898686
• LogD (pH = 7.4): -3.3741798
• Log P: -0.5567781
• 摩尔折射率: 119.4606 cm^3
• 极化性: 36.35452 Å^3
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.49
• LOG S: -1.0
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 6