N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine

• ChemBase编号: 819933
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(C1CCSCC1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(C1CCSCC1)C
• InChI: InChI=1S/C17H24N4OS/c1-20(16-5-7-23-8-6-16)10-14-3-4-17(22-2)15(9-14)11-21-13-18-12-19-21/h3-4,9,12-13,16H,5-8,10-11H2,1-2H3
• InChIKey: FDJBTCAPLYRJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine
• 别名: N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2946293
• LogD (pH = 7.4): 0.03427796
• Log P: 2.0754452
• 摩尔折射率: 108.2071 cm^3
• 极化性: 36.87033 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6