2-(4-chloro-2-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 451160
• 分子式: C16H18ClN3O4
• 平均质量: 351.78482
• 单一同位素质量: 351.09858375
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C16H18ClN3O4/c17-13-1-2-15(24-10-16(22)23)11(5-13)7-19-8-12-6-18-20(3-4-21)14(12)9-19/h1-2,5-6,21H,3-4,7-10H2,(H,22,23)
• InChIKey: ZCQVHKQBUGDLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 2.9893703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5377091
• LogD (pH = 7.4): -2.4954946
• Log P: -0.9941507
• 摩尔折射率: 100.1937 cm^3
• 极化性: 34.095875 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.83
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7