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

• ChemBase编号: 834167
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2n[nH]c(c3c(n(nc3)C)C)c2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H24N8O2/c1-4-26-16(22-23-18(26)28)12-6-5-7-25(10-12)17(27)15-8-14(20-21-15)13-9-19-24(3)11(13)2/h8-9,12H,4-7,10H2,1-3H3,(H,20,21)(H,23,28)
• InChIKey: GZTXISJHNQLTQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -2.08
• LOG S: -1.54
• 极化表面积: 117.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 115.7071 cm^3
• 极化性: 39.489155 Å^3
• 极化表面积: 111.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.567975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6287458
• LogD (pH = 7.4): 0.62607723
• Log P: 0.6289098