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

• ChemBase编号: 388702
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: n1(c(nnc1SC)CN(Cc1ccc(cc1)C(C)C)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H30N4OS/c1-15(2)17-9-7-16(8-10-17)12-23(3)14-19-21-22-20(26-4)24(19)13-18-6-5-11-25-18/h7-10,15,18H,5-6,11-14H2,1-4H3
• InChIKey: PACZKSVZKXNUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}){[4-(propan-2-yl)phenyl]methyl}amine
• IUPAC传统名: [(4-isopropylphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (4-isopropylbenzyl)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): 2.8693097
• LogD (pH = 7.4): 3.7903306
• Log P: 3.8331017
• 摩尔折射率: 111.2857 cm^3
• 极化性: 42.354343 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: 2.2
• LOG S: -4.09
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6