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

• ChemBase编号: 671245
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n(c(=O)[nH]n2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-19(17-15-7-4-8-16(15)21-22-17)25-11-9-13(10-12-25)18-23-24-20(28)26(18)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,21,22)(H,24,28)
• InChIKey: LDACHHUJPFINBD-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-phenyl-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-phenyl-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-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: 9.632295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3512506
• LogD (pH = 7.4): 2.348939
• Log P: 2.3512843
• 摩尔折射率: 104.736 cm^3
• 极化性: 38.74142 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: -0.3
• LOG S: -3.01
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3