3-ethyl-5-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]adamantan-1-ol

• ChemBase编号: 613186
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c12c(CN(C(=O)C34CC5(CC(C3)(CC(C4)C5)CC)O)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C12CC3CC(C1)(O)CC(C2)(C3)CC
• InChI: InChI=1S/C20H29N3O3/c1-2-18-5-14-6-19(11-18,13-20(26,7-14)12-18)17(25)22-9-15-8-21-23(3-4-24)16(15)10-22/h8,14,24,26H,2-7,9-13H2,1H3
• InChIKey: APGLRSQDIYQXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]adamantan-1-ol
• IUPAC传统名: 3-ethyl-5-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]adamantan-1-ol
• 别名: 3-ethyl-5-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}adamantan-1-ol

理论计算性质

JChem

• Acid pKa: 14.63527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5829873
• LogD (pH = 7.4): 0.5830531
• Log P: 0.58305395
• 摩尔折射率: 109.0025 cm^3
• 极化性: 37.916763 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.31
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4