methyl[(3-methylthiophen-2-yl)methyl][(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 356270
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1sccc1C)C
• InChI: InChI=1S/C13H20N4S/c1-4-6-17-10-14-15-13(17)9-16(3)8-12-11(2)5-7-18-12/h5,7,10H,4,6,8-9H2,1-3H3
• InChIKey: JIWFAARMVQLGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylthiophen-2-yl)methyl][(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: methyl[(3-methylthiophen-2-yl)methyl][(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-2-thienyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0253044
• LogD (pH = 7.4): 2.0979238
• Log P: 2.1626697
• 摩尔折射率: 77.8117 cm^3
• 极化性: 28.757841 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.42
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6