1-benzyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 788065
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c1(nc(n(n1)Cc1ccccc1)CCc1c(ncs1)C)Cn1ncnc1
• Canonical SMILES: Cc1ncsc1CCc1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C18H19N7S/c1-14-16(26-13-20-14)7-8-18-22-17(10-24-12-19-11-21-24)23-25(18)9-15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3
• InChIKey: PSOUQVYTCVTYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-benzyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-benzyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5429456
• LogD (pH = 7.4): 2.5450337
• Log P: 2.5450604
• 摩尔折射率: 124.4505 cm^3
• 极化性: 37.56343 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7