4-ethyl-1-methyl-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 538237
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCc2c[nH]nc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C16H24N6O2/c1-3-22-15(19-20(2)16(22)24)13-6-8-21(9-7-13)14(23)5-4-12-10-17-18-11-12/h10-11,13H,3-9H2,1-2H3,(H,17,18)
• InChIKey: TXIMCOBTDXJMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5407715
• LogD (pH = 7.4): 0.54091245
• Log P: 0.5409143
• 摩尔折射率: 90.7154 cm^3
• 极化性: 33.953598 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.94
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5