2-[3-(cyclopropylmethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 701783
• 分子式: C15H17N7S
• 平均质量: 327.40738
• 单一同位素质量: 327.12661458
• SMILES: n1(c(nc(n1)CC1CC1)CSc1n(cnn1)C)c1ncccc1
• Canonical SMILES: Cn1cnnc1SCc1nc(nn1c1ccccn1)CC1CC1
• InChI: InChI=1S/C15H17N7S/c1-21-10-17-19-15(21)23-9-14-18-12(8-11-5-6-11)20-22(14)13-4-2-3-7-16-13/h2-4,7,10-11H,5-6,8-9H2,1H3
• InChIKey: OAHXDCOPGRQWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazol-1-yl]pyridine
• 别名: 2-(3-(cyclopropylmethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-1,2,4-triazol-1-yl)pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.58
• LOG S: -2.94
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.9974402
• LogD (pH = 7.4): 1.9976034
• Log P: 1.9976054
• 摩尔折射率: 92.7362 cm^3
• 极化性: 33.739414 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0