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

• ChemBase编号: 758022
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CCc2c(c(n[nH]2)C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C18H28N6OS/c1-12-13(2)19-20-15(12)5-6-17(25)24-9-7-14(8-10-24)11-16-21-22-18(26-4)23(16)3/h14H,5-11H2,1-4H3,(H,19,20)
• InChIKey: XQFIJODIPLNUON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4459994
• LogD (pH = 7.4): 1.4476109
• Log P: 1.4476314
• 摩尔折射率: 108.0457 cm^3
• 极化性: 39.858627 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.87
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6