4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 703897
• 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)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccc[nH]1)Cn1ccnc1C
• InChI: InChI=1S/C18H23N7O/c1-13-19-8-11-25(13)12-16-21-22-17(23(16)2)14-5-9-24(10-6-14)18(26)15-4-3-7-20-15/h3-4,7-8,11,14,20H,5-6,9-10,12H2,1-2H3
• InChIKey: QLDABGKSCSMDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -1.1705385
• LogD (pH = 7.4): -0.3877481
• Log P: -0.1654449
• 摩尔折射率: 100.1025 cm^3
• 极化性: 36.6075 Å^3
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.64
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4