2-(5-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 567898
• 分子式: C17H21Cl2N3O2
• 平均质量: 370.27354
• 单一同位素质量: 369.10108229
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1cc(c(c(c1)Cl)OC(C)C)Cl
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cc(Cl)c(c(c1)Cl)OC(C)C
• InChI: InChI=1S/C17H21Cl2N3O2/c1-11(2)24-17-14(18)5-12(6-15(17)19)8-21-9-13-7-20-22(3-4-23)16(13)10-21/h5-7,11,23H,3-4,8-10H2,1-2H3
• InChIKey: RQRJUKNWXKOQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-{5-[(3,5-dichloro-4-isopropoxyphenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-(3,5-dichloro-4-isopropoxybenzyl)-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): 2.8337655
• LogD (pH = 7.4): 2.8714018
• Log P: 2.8719032
• 摩尔折射率: 108.0813 cm^3
• 极化性: 37.286076 Å^3
• 极化表面积: 50.52 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: 2.09
• LOG S: -2.68
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6