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

• ChemBase编号: 770777
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(n(nc(n1)CCSC)Cc1cc(ccc1)C)C(N1CCOCC1)C
• Canonical SMILES: CSCCc1nn(c(n1)C(N1CCOCC1)C)Cc1cccc(c1)C
• InChI: InChI=1S/C19H28N4OS/c1-15-5-4-6-17(13-15)14-23-19(20-18(21-23)7-12-25-3)16(2)22-8-10-24-11-9-22/h4-6,13,16H,7-12,14H2,1-3H3
• InChIKey: YGXWYXQPXNVTIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6062298
• LogD (pH = 7.4): 3.711517
• Log P: 3.7130392
• 摩尔折射率: 116.933 cm^3
• 极化性: 40.41407 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.45
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7