1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 379341
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H23N3O2/c23-18-12-22(11-13-5-1-2-6-14(13)18)19(24)10-9-17-15-7-3-4-8-16(15)20-21-17/h1-2,5-6,18,23H,3-4,7-12H2,(H,20,21)
• InChIKey: YHKSXOSMMARBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 2-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.019538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9355913
• LogD (pH = 7.4): 1.935783
• Log P: 1.9357855
• 摩尔折射率: 93.4892 cm^3
• 极化性: 35.349014 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.58
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3