2-methyl-6-{5-[(2-methyl-1H-imidazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 840019
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: n1(c(nc(n1)Cc1sccc1)Cn1c(ncc1)C)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1Cn1ccnc1C)Cc1cccs1
• InChI: InChI=1S/C18H18N6S/c1-13-5-3-7-17(20-13)24-18(12-23-9-8-19-14(23)2)21-16(22-24)11-15-6-4-10-25-15/h3-10H,11-12H2,1-2H3
• InChIKey: LSOJPSFQXJYROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{5-[(2-methyl-1H-imidazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-methyl-6-{5-[(2-methylimidazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}pyridine
• 别名: 2-methyl-6-[5-[(2-methyl-1H-imidazol-1-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2350192
• LogD (pH = 7.4): 3.0990343
• Log P: 3.3271732
• 摩尔折射率: 98.8099 cm^3
• 极化性: 36.66844 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: 2.05
• LOG S: -3.51
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5