3-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)methyl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 507591
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2n[nH]c3c2CCC3)nn(c1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-3-24-15(21-22(2)18(24)26)11-12-7-9-23(10-8-12)17(25)16-13-5-4-6-14(13)19-20-16/h12H,3-11H2,1-2H3,(H,19,20)
• InChIKey: XRMYJQSLBZVUEM-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.4624074
• LogD (pH = 7.4): 1.4624112
• Log P: 1.4624113
• 摩尔折射率: 99.1788 cm^3
• 极化性: 36.55235 Å^3
• 极化表面积: 84.9 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: -1.48
• LOG S: -1.86
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4