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

• ChemBase编号: 323923
• 分子式: C16H24N4OS2
• 平均质量: 352.51796
• 单一同位素质量: 352.13915341
• SMILES: n1(c(nnc1SC)CN(Cc1sc(cc1)C)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H24N4OS2/c1-12-6-7-14(23-12)10-19(2)11-15-17-18-16(22-3)20(15)9-13-5-4-8-21-13/h6-7,13H,4-5,8-11H2,1-3H3
• InChIKey: NZXWXSMBVODPOY-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})[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})[(5-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-2-thienyl)-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1468096
• LogD (pH = 7.4): 3.1000946
• Log P: 3.1468349
• 摩尔折射率: 99.0411 cm^3
• 极化性: 37.333694 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: 0.92
• LOG S: -3.54
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6