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

• ChemBase编号: 861027
• 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)c2cn(nc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnn(c1)C)Cn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-3-26-15(10-25-12-18-11-20-25)21-22-16(26)13-4-6-24(7-5-13)17(27)14-8-19-23(2)9-14/h8-9,11-13H,3-7,10H2,1-2H3
• InChIKey: WZFRVPHKIFKYKN-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-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrazole-4-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.867972
• LogD (pH = 7.4): -0.8675972
• Log P: -0.86759245
• 摩尔折射率: 124.9035 cm^3
• 极化性: 36.718693 Å^3
• 极化表面积: 99.55 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: 0
• Log P: -1.69
• LOG S: -1.76
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 5