4-methyl-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 332352
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: n1c(sc(c1C)Cc1nc(n[nH]1)CCc1ccccc1)N
• Canonical SMILES: Nc1nc(c(s1)Cc1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C15H17N5S/c1-10-12(21-15(16)17-10)9-14-18-13(19-20-14)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,16,17)(H,18,19,20)
• InChIKey: GVDXCBYAHHTNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-1,3-thiazol-2-amine
• 别名: 4-methyl-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.727788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1606936
• LogD (pH = 7.4): 3.2523322
• Log P: 3.2556517
• 摩尔折射率: 85.7871 cm^3
• 极化性: 31.4026 Å^3
• 极化表面积: 80.48 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.18
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5