2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 762606
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C16H17N3O2/c20-14-9-19(8-10-4-1-2-5-11(10)14)16(21)15-12-6-3-7-13(12)17-18-15/h1-2,4-5,14,20H,3,6-9H2,(H,17,18)
• InChIKey: ZFDCMXKMGFUTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 13.666871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5784134
• LogD (pH = 7.4): 1.578417
• Log P: 1.5784172
• 摩尔折射率: 80.2876 cm^3
• 极化性: 29.631037 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.56
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 1