2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 675610
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)Cn2c(cc(n2)C)N)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C16H25N7OS/c1-11-8-13(17)23(20-11)10-15(24)22-6-4-12(5-7-22)9-14-18-19-16(25-3)21(14)2/h8,12H,4-7,9-10,17H2,1-3H3
• InChIKey: ORAQSZOIVOTMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethanone
• 别名: 3-methyl-1-[2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-oxoethyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07337153
• LogD (pH = 7.4): -0.050475776
• Log P: -0.050176162
• 摩尔折射率: 112.3187 cm^3
• 极化性: 37.412724 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.61
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5