2-{5-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 556200
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc(nn1CCO)Cc1sccc1)C(N1Cc2c(CC1)cccc2)C
• Canonical SMILES: OCCn1nc(nc1C(N1CCc2c(C1)cccc2)C)Cc1cccs1
• InChI: InChI=1S/C20H24N4OS/c1-15(23-9-8-16-5-2-3-6-17(16)14-23)20-21-19(22-24(20)10-11-25)13-18-7-4-12-26-18/h2-7,12,15,25H,8-11,13-14H2,1H3
• InChIKey: HLKYJFVKKWHIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[1-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4277794
• LogD (pH = 7.4): 3.5223615
• Log P: 3.5910168
• 摩尔折射率: 116.9498 cm^3
• 极化性: 39.997383 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.41
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6