2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 649640
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C17H15ClN4O2/c1-10-6-19-16-14(18)15(20-22(16)7-10)17(24)21-8-11-4-2-3-5-12(11)13(23)9-21/h2-7,13,23H,8-9H2,1H3
• InChIKey: YTEZQKRBSJIBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2996469
• LogD (pH = 7.4): 2.2996469
• Log P: 2.2996469
• 摩尔折射率: 101.2491 cm^3
• 极化性: 33.97651 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.33
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 1