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

• ChemBase编号: 732167
• 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)c2nc(c[nH]2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1[nH]cc(n1)C)Cn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-3-26-14(9-25-11-18-10-20-25)22-23-16(26)13-4-6-24(7-5-13)17(27)15-19-8-12(2)21-15/h8,10-11,13H,3-7,9H2,1-2H3,(H,19,21)
• InChIKey: KQVUANDOINVNRP-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-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.243317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9071816
• LogD (pH = 7.4): -0.90509486
• Log P: -0.9050075
• 摩尔折射率: 113.0236 cm^3
• 极化性: 36.73388 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: -0.94
• LOG S: -2.4
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 5