4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[3-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 772749
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(C(=O)N2CCC(Cc3n(c(nn3)SC)C)CC2)c(n[nH]c1)C(C)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1c[nH]nc1C(C)C
• InChI: InChI=1S/C17H26N6OS/c1-11(2)15-13(10-18-20-15)16(24)23-7-5-12(6-8-23)9-14-19-21-17(25-4)22(14)3/h10-12H,5-9H2,1-4H3,(H,18,20)
• InChIKey: LDQOLWSUUDGUQG-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-[3-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 1-(3-isopropyl-1H-pyrazole-4-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-[(3-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 11.334895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9884317
• LogD (pH = 7.4): 1.9888484
• Log P: 1.9889045
• 摩尔折射率: 103.522 cm^3
• 极化性: 37.89289 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.61
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5