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

• ChemBase编号: 859635
• 分子式: C17H22N8S
• 平均质量: 370.47518
• 单一同位素质量: 370.16881374
• SMILES: c1(n(c(nn1)C1CN(c2nc(ncc2)SC)CCC1)C)Cn1nccc1
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H22N8S/c1-23-15(12-25-10-4-7-19-25)21-22-16(23)13-5-3-9-24(11-13)14-6-8-18-17(20-14)26-2/h4,6-8,10,13H,3,5,9,11-12H2,1-2H3
• InChIKey: KLGMPWNUQRYNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[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-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidine
• 别名: 4-{3-[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): 1.6688792
• LogD (pH = 7.4): 1.9723314
• Log P: 1.9781684
• 摩尔折射率: 117.1629 cm^3
• 极化性: 38.471146 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: 1.39
• LOG S: -3.09
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5