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

• ChemBase编号: 781136
• 分子式: C20H25N5S2
• 平均质量: 399.576
• 单一同位素质量: 399.15513783
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(Cc2c(ccs2)C)CC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1sccc1C)SCc1ccncc1
• InChI: InChI=1S/C20H25N5S2/c1-15-7-12-26-18(15)13-25-10-5-17(6-11-25)19-22-23-20(24(19)2)27-14-16-3-8-21-9-4-16/h3-4,7-9,12,17H,5-6,10-11,13-14H2,1-2H3
• InChIKey: HJJMADPBPYCHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25001097
• LogD (pH = 7.4): 1.9225636
• Log P: 3.5939565
• 摩尔折射率: 115.5735 cm^3
• 极化性: 43.398796 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -5.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6