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

• ChemBase编号: 338201
• 分子式: C17H22N8S
• 平均质量: 370.47518
• 单一同位素质量: 370.16881374
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2)SC)CC1)C)Cn1nccc1
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H22N8S/c1-23-15(12-25-9-3-7-19-25)21-22-16(23)13-5-10-24(11-6-13)14-4-8-18-17(20-14)26-2/h3-4,7-9,13H,5-6,10-12H2,1-2H3
• InChIKey: ZXGCLPFFQKDGMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5098879
• LogD (pH = 7.4): 1.8163418
• Log P: 1.822261
• 摩尔折射率: 117.3169 cm^3
• 极化性: 38.471455 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5