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

• ChemBase编号: 521626
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2oc(c3[nH]ncc3)cc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C18H24N6OS/c1-23-17(21-22-18(23)26-2)11-13-6-9-24(10-7-13)12-14-3-4-16(25-14)15-5-8-19-20-15/h3-5,8,13H,6-7,9-12H2,1-2H3,(H,19,20)
• InChIKey: FJFNSZQDYCLIPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.233104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1922174
• LogD (pH = 7.4): 0.52406776
• Log P: 1.617037
• 摩尔折射率: 106.6821 cm^3
• 极化性: 40.761456 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.54
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6