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

• ChemBase编号: 855015
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2c([nH]nc2C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H26N6O/c1-5-22-15(19-20(4)16(22)23)13-6-8-21(9-7-13)10-14-11(2)17-18-12(14)3/h13H,5-10H2,1-4H3,(H,17,18)
• InChIKey: KCDRXBSZYLHKAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9273903
• LogD (pH = 7.4): -0.21825176
• Log P: 1.0905161
• 摩尔折射率: 91.4751 cm^3
• 极化性: 34.0695 Å^3
• 极化表面积: 67.83 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: -0.44
• LOG S: -2.46
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4