3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 452264
• 分子式: C14H15ClN4O2
• 平均质量: 306.7475
• 单一同位素质量: 306.08835342
• SMILES: n1c(n[nH]c1CCC(=O)N1Cc2c(C(C1)O)cccc2)Cl
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C14H15ClN4O2/c15-14-16-12(17-18-14)5-6-13(21)19-7-9-3-1-2-4-10(9)11(20)8-19/h1-4,11,20H,5-8H2,(H,16,17,18)
• InChIKey: IOVSNNJCHOPAHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93259865
• LogD (pH = 7.4): 0.89061224
• Log P: 0.933163
• 摩尔折射率: 80.4974 cm^3
• 极化性: 30.064442 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.92
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3