4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 817390
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2[nH]nc(c2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1[nH]nc(c1)C)Cn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(12-25-8-4-7-19-25)22-23-17(26)14-5-9-24(10-6-14)18(27)15-11-13(2)20-21-15/h4,7-8,11,14H,3,5-6,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: FJNYUUABUFDDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.847745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2538427
• LogD (pH = 7.4): -0.25489154
• Log P: -0.25337762
• 摩尔折射率: 114.9824 cm^3
• 极化性: 37.565582 Å^3
• 极化表面积: 97.52 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: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.62
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5