4,6-dimethyl-2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 385223
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: n1(c(nnc1SC)CC1CCN(c2c(c(cc(n2)C)C)C#N)CC1)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)Cc1nnc(n1C)SC)C
• InChI: InChI=1S/C18H24N6S/c1-12-9-13(2)20-17(15(12)11-19)24-7-5-14(6-8-24)10-16-21-22-18(25-4)23(16)3/h9,14H,5-8,10H2,1-4H3
• InChIKey: PJMCNGXVPLBAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9510827
• LogD (pH = 7.4): 2.9969351
• Log P: 2.9975524
• 摩尔折射率: 105.1094 cm^3
• 极化性: 38.37943 Å^3
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.19
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4