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

• ChemBase编号: 560121
• 分子式: C18H30N6S
• 平均质量: 362.536
• 单一同位素质量: 362.22526599
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H30N6S/c1-18(2,3)15-11-14(19-20-15)12-24-8-6-13(7-9-24)10-16-21-22-17(25-5)23(16)4/h11,13H,6-10,12H2,1-5H3,(H,19,20)
• InChIKey: VJKGJRBNHHDJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-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: 13.915063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98854077
• LogD (pH = 7.4): 2.5423114
• Log P: 2.8039458
• 摩尔折射率: 107.4212 cm^3
• 极化性: 40.23122 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: 2.03
• LOG S: -2.57
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6