methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 463405
• 分子式: C22H25N5S
• 平均质量: 391.5324
• 单一同位素质量: 391.18306683
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(nc2c(c1)cccc2C)c1sccc1)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1cc2cccc(c2nc1c1cccs1)C)C
• InChI: InChI=1S/C22H25N5S/c1-4-10-27-15-23-25-20(27)14-26(3)13-18-12-17-8-5-7-16(2)21(17)24-22(18)19-9-6-11-28-19/h5-9,11-12,15H,4,10,13-14H2,1-3H3
• InChIKey: WAPNANJWDJKVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: N-methyl-1-[8-methyl-2-(2-thienyl)-3-quinolinyl]-N-[(4-propyl-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): 3.0012681
• LogD (pH = 7.4): 4.1401024
• Log P: 4.2176666
• 摩尔折射率: 116.4972 cm^3
• 极化性: 46.399273 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.88
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7