[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 683499
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(ncnn1CC)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: CCn1ncnc1CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C17H21N5S/c1-3-22-17(19-13-20-22)12-21(10-15-6-4-5-8-18-15)11-16-14(2)7-9-23-16/h4-9,13H,3,10-12H2,1-2H3
• InChIKey: AQKHNDKSFGVSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6637352
• LogD (pH = 7.4): 2.8225508
• Log P: 2.8250058
• 摩尔折射率: 105.231 cm^3
• 极化性: 35.599174 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: 2.14
• LOG S: -1.11
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7