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

• ChemBase编号: 538086
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H22N6O2/c1-2-22-14(19-20-16(22)24)10-6-8-21(9-7-10)15(23)13-11-4-3-5-12(11)17-18-13/h10H,2-9H2,1H3,(H,17,18)(H,20,24)
• InChIKey: WEGLTYCCWWSMCH-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)-4-ethyl-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)-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.50952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0501258
• LogD (pH = 7.4): 1.0498217
• Log P: 1.0501337
• 摩尔折射率: 89.707 cm^3
• 极化性: 32.892334 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.98
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3