1-(2-hydroxyethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 377105
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(CN(C(=O)Nc3c4c(ccc3)CCCC4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C18H22N4O2/c23-9-8-22-17-12-21(11-14(17)10-19-22)18(24)20-16-7-3-5-13-4-1-2-6-15(13)16/h3,5,7,10,23H,1-2,4,6,8-9,11-12H2,(H,20,24)
• InChIKey: KMVCRWMVWIXKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.438032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9104255
• LogD (pH = 7.4): 1.9104756
• Log P: 1.9104766
• 摩尔折射率: 105.1137 cm^3
• 极化性: 34.567253 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.69
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3