2-(5-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 636122
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1Cc2c(n(nc2)CCO)C1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C19H25N5O/c1-14(2)10-23-17-6-4-3-5-16(17)21-19(23)13-22-11-15-9-20-24(7-8-25)18(15)12-22/h3-6,9,14,25H,7-8,10-13H2,1-2H3
• InChIKey: MXUUABBYNZERFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.720971
• LogD (pH = 7.4): 1.8731585
• Log P: 1.875506
• 摩尔折射率: 109.7195 cm^3
• 极化性: 38.87545 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.64
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6