dimethyl({2-[(thiophen-3-ylmethyl)({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amino]ethyl})amine

• ChemBase编号: 730045
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: n1(ncnc1)c1ccc(CN(Cc2cscc2)CCN(C)C)cc1
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C18H23N5S/c1-21(2)8-9-22(12-17-7-10-24-13-17)11-16-3-5-18(6-4-16)23-15-19-14-20-23/h3-7,10,13-15H,8-9,11-12H2,1-2H3
• InChIKey: GXLLKMYALBZKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[(thiophen-3-ylmethyl)({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amino]ethyl})amine
• IUPAC传统名: dimethyl({2-[(thiophen-3-ylmethyl)({[4-(1,2,4-triazol-1-yl)phenyl]methyl})amino]ethyl})amine
• 别名: N,N-dimethyl-N'-(3-thienylmethyl)-N'-[4-(1H-1,2,4-triazol-1-yl)benzyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5351447
• LogD (pH = 7.4): 1.0486984
• Log P: 2.837501
• 摩尔折射率: 101.874 cm^3
• 极化性: 38.8692 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.54
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8