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

• ChemBase编号: 462129
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]ccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc[nH]1)Cn1cncc1
• InChI: InChI=1S/C18H23N7O/c1-2-25-16(12-23-11-8-19-13-23)21-22-17(25)14-5-9-24(10-6-14)18(26)15-4-3-7-20-15/h3-4,7-8,11,13-14,20H,2,5-6,9-10,12H2,1H3
• InChIKey: LYSMMMDYOGYIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrrol-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.760786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45716918
• LogD (pH = 7.4): 0.007588943
• Log P: 0.06829833
• 摩尔折射率: 100.4104 cm^3
• 极化性: 36.682655 Å^3
• 极化表面积: 84.63 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: 4
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.03
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5