[(4-ethylphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 363583
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1(c(nnc1SC)CN(Cc1ccc(cc1)CC)C)CC1OCCC1
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C19H28N4OS/c1-4-15-7-9-16(10-8-15)12-22(2)14-18-20-21-19(25-3)23(18)13-17-6-5-11-24-17/h7-10,17H,4-6,11-14H2,1-3H3
• InChIKey: KQSFDBPZXMMCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethylphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-ethylphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (4-ethylbenzyl)methyl{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5721912
• LogD (pH = 7.4): 3.502235
• Log P: 3.5460827
• 摩尔折射率: 106.7371 cm^3
• 极化性: 40.51239 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.77
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6