2-methyl-5-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)pyrazine

• ChemBase编号: 762198
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2ncc(nc2)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H22N6OS/c1-11-9-18-13(10-17-11)15(23)22-6-4-12(5-7-22)8-14-19-20-16(24-3)21(14)2/h9-10,12H,4-8H2,1-3H3
• InChIKey: DJWJCUJHAMJUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-methyl-5-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)pyrazine
• 别名: 2-methyl-5-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39135408
• LogD (pH = 7.4): 0.3916994
• Log P: 0.39170378
• 摩尔折射率: 95.9474 cm^3
• 极化性: 35.623356 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.53
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4