methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl][1-(1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 757452
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: n1n(cc(n1)CN(C(c1scnc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(c1cncs1)C)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H17N5S/c1-12(15-8-16-11-21-15)19(2)9-13-10-20(18-17-13)14-6-4-3-5-7-14/h3-8,10-12H,9H2,1-2H3
• InChIKey: XOLMPPSWNASJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl][1-(1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: methyl[(1-phenyl-1,2,3-triazol-4-yl)methyl][1-(1,3-thiazol-5-yl)ethyl]amine
• 别名: N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1-(1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0223596
• LogD (pH = 7.4): 2.6167717
• Log P: 2.6333375
• 摩尔折射率: 84.8211 cm^3
• 极化性: 32.781544 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.08
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5