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

• ChemBase编号: 536680
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H24N6O2/c1-2-23-14(19-21-17(23)25)10-11-6-8-22(9-7-11)16(24)15-12-4-3-5-13(12)18-20-15/h11H,2-10H2,1H3,(H,18,20)(H,21,25)
• InChIKey: LLGQAQGIBXIUSP-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-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-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2387275
• LogD (pH = 7.4): 1.2384288
• Log P: 1.2387352
• 摩尔折射率: 94.2821 cm^3
• 极化性: 34.7216 Å^3
• 极化表面积: 93.69 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: 2
• Log P: -1.25
• LOG S: -1.95
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4