1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 683323
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H24N6OS/c1-22-14(19-21-17(22)25-2)10-11-6-8-23(9-7-11)16(24)15-12-4-3-5-13(12)18-20-15/h11H,3-10H2,1-2H3,(H,18,20)
• InChIKey: XCNQLPXGSZRKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 3-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.948043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7712895
• LogD (pH = 7.4): 1.7716371
• Log P: 1.7716417
• 摩尔折射率: 102.2698 cm^3
• 极化性: 37.103718 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.35
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4