2-(4-chloro-2-methylphenoxy)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

• ChemBase编号: 745762
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c12c(CN(C(=O)C(Oc3c(cc(cc3)Cl)C)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C17H20ClN3O3/c1-11-7-14(18)3-4-16(11)24-12(2)17(23)20-9-13-8-19-21(5-6-22)15(13)10-20/h3-4,7-8,12,22H,5-6,9-10H2,1-2H3
• InChIKey: AZIUZRYUOXOEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• 别名: 2-[5-[2-(4-chloro-2-methylphenoxy)propanoyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7536062
• LogD (pH = 7.4): 1.7536566
• Log P: 1.7536572
• 摩尔折射率: 102.8017 cm^3
• 极化性: 34.992233 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.9
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5