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

• ChemBase编号: 819322
• 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)C1CCN(C(=O)c2n[nH]c(c3c(n(nc3)C)C)c2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H24N8O2/c1-4-26-16(22-23-18(26)28)12-5-7-25(8-6-12)17(27)15-9-14(20-21-15)13-10-19-24(3)11(13)2/h9-10,12H,4-8H2,1-3H3,(H,20,21)(H,23,28)
• InChIKey: LLVNDDIQPVTTJC-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-4-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-4-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-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.643178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4728438
• LogD (pH = 7.4): 0.47060305
• Log P: 0.47300237
• 摩尔折射率: 115.8611 cm^3
• 极化性: 39.48916 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.43
• 极化表面积: 117.49 Å^2
• 可自由旋转的化学键: 4