2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 687878
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: n1(c(nnc1)SCC(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1)C
• Canonical SMILES: O=C(CSc1nncn1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6OS/c1-25-14-23-24-20(25)28-13-18(27)22-11-16-7-4-9-21-19(16)26-10-8-15-5-2-3-6-17(15)12-26/h2-7,9,14H,8,10-13H2,1H3,(H,22,27)
• InChIKey: RMYBXUQTEKTSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.925008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3251817
• LogD (pH = 7.4): 1.9657718
• Log P: 1.9875139
• 摩尔折射率: 114.429 cm^3
• 极化性: 41.97604 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.31
• LOG S: -5.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6