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

• ChemBase编号: 327622
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(nnc1SC)CN(Cc1cc(ccc1)C)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H26N4OS/c1-14-6-4-7-15(10-14)11-21(2)13-17-19-20-18(24-3)22(17)12-16-8-5-9-23-16/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3
• InChIKey: FRFWIMNDIKOFPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1337814
• LogD (pH = 7.4): 3.0583255
• Log P: 3.101514
• 摩尔折射率: 102.1361 cm^3
• 极化性: 38.670845 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.38
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6