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

• ChemBase编号: 376035
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2[nH]nc(c2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1[nH]nc(c1)C)Cn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-3-26-15(9-25-11-18-10-19-25)22-23-16(26)13-4-6-24(7-5-13)17(27)14-8-12(2)20-21-14/h8,10-11,13H,3-7,9H2,1-2H3,(H,20,21)
• InChIKey: CFUXQRQESDCKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-1,2,4-triazol-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-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94044673
• LogD (pH = 7.4): -0.94141227
• Log P: -0.93989724
• 摩尔折射率: 114.1565 cm^3
• 极化性: 36.720737 Å^3
• 极化表面积: 110.41 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: 6
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.75
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 5