1-[4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 345946
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(n2ncnc2)cc1)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H22N6S/c1-25-9-7-17-18-16(20-12-21-18)6-8-23(17)10-14-2-4-15(5-3-14)24-13-19-11-22-24/h2-5,11-13,17H,6-10H2,1H3,(H,20,21)
• InChIKey: ORWLTFALEASJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]-1,2,4-triazole
• 别名: 4-[2-(methylthio)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.999978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29846188
• LogD (pH = 7.4): 1.7605988
• Log P: 1.9527972
• 摩尔折射率: 104.0618 cm^3
• 极化性: 39.595726 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.8
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6