1-{3-cyclopropyl-5-[2-(ethanesulfinyl)ethyl]-1H-1,2,4-triazol-1-yl}isoquinoline

• ChemBase编号: 575431
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(nc(nc1CCS(=O)CC)C1CC1)c1c2c(ccn1)cccc2
• Canonical SMILES: CCS(=O)CCc1nc(nn1c1nccc2c1cccc2)C1CC1
• InChI: InChI=1S/C18H20N4OS/c1-2-24(23)12-10-16-20-17(14-7-8-14)21-22(16)18-15-6-4-3-5-13(15)9-11-19-18/h3-6,9,11,14H,2,7-8,10,12H2,1H3
• InChIKey: SBAPGDINBCJCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclopropyl-5-[2-(ethanesulfinyl)ethyl]-1H-1,2,4-triazol-1-yl}isoquinoline
• IUPAC传统名: 1-{3-cyclopropyl-5-[2-(ethanesulfinyl)ethyl]-1,2,4-triazol-1-yl}isoquinoline
• 别名: 1-{3-cyclopropyl-5-[2-(ethylsulfinyl)ethyl]-1H-1,2,4-triazol-1-yl}isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4258542
• LogD (pH = 7.4): 2.4259434
• Log P: 2.4259446
• 摩尔折射率: 98.2236 cm^3
• 极化性: 38.160973 Å^3
• 极化表面积: 60.67 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: 0
• Log P: 1.07
• LOG S: -2.6
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 6