3-{[1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 857964
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(cc1)CCC2)CC1NCCOC1
• Canonical SMILES: CSCCc1nn(c(n1)CC1COCCN1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H26N4OS/c1-25-10-7-18-21-19(12-16-13-24-9-8-20-16)23(22-18)17-6-5-14-3-2-4-15(14)11-17/h5-6,11,16,20H,2-4,7-10,12-13H2,1H3
• InChIKey: KDQXMYFPVQTFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC传统名: 3-{[2-(2,3-dihydro-1H-inden-5-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 3-({1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1151235
• LogD (pH = 7.4): 2.8421526
• Log P: 3.4074252
• 摩尔折射率: 104.1997 cm^3
• 极化性: 40.28423 Å^3
• 极化表面积: 51.97 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: 2.71
• LOG S: -3.12
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6