4-methyl-1-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,3-triazole

• ChemBase编号: 729795
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(c(ncn1CCn1nnc(c1)C)c1ccccc1)c1nccs1
• Canonical SMILES: Cc1nnn(c1)CCn1cnc(c1c1nccs1)c1ccccc1
• InChI: InChI=1S/C17H16N6S/c1-13-11-23(21-20-13)9-8-22-12-19-15(14-5-3-2-4-6-14)16(22)17-18-7-10-24-17/h2-7,10-12H,8-9H2,1H3
• InChIKey: RPDCROZXRNORTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-methyl-1-{2-[4-phenyl-5-(1,3-thiazol-2-yl)imidazol-1-yl]ethyl}-1,2,3-triazole
• 别名: 4-methyl-1-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6648464
• LogD (pH = 7.4): 2.6947691
• Log P: 2.695167
• 摩尔折射率: 114.8021 cm^3
• 极化性: 36.961147 Å^3
• 极化表面积: 61.42 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: 1.96
• LOG S: -3.32
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5