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

• ChemBase编号: 367912
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1(c(nnc1SC)CN(Cc1c(cc(cc1)C)C)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H28N4OS/c1-14-7-8-16(15(2)10-14)11-22(3)13-18-20-21-19(25-4)23(18)12-17-6-5-9-24-17/h7-8,10,17H,5-6,9,11-13H2,1-4H3
• InChIKey: PMCYWWNXCDYBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethylphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2,4-dimethylphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2,4-dimethylbenzyl)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): 2.5335422
• LogD (pH = 7.4): 3.558132
• Log P: 3.6149354
• 摩尔折射率: 107.1773 cm^3
• 极化性: 40.4357 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.63
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6