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

• ChemBase编号: 693649
• 分子式: C20H32N6S
• 平均质量: 388.57328
• 单一同位素质量: 388.24091605
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2c(n[nH]c2)C2CCCCC2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H32N6S/c1-25-18(22-24-20(25)27-2)12-15-8-10-26(11-9-15)14-17-13-21-23-19(17)16-6-4-3-5-7-16/h13,15-16H,3-12,14H2,1-2H3,(H,21,23)
• InChIKey: RRRYWGFOQPFQLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6961199
• LogD (pH = 7.4): 2.459602
• Log P: 3.5022888
• 摩尔折射率: 115.1937 cm^3
• 极化性: 43.184284 Å^3
• 极化表面积: 62.63 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: 2.77
• LOG S: -3.39
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6