N-tert-butyl-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide

• ChemBase编号: 416826
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1C1CCN(CC(=O)NC(C)(C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H31N7O/c1-14-20-8-11-26(14)12-16-22-23-18(24(16)5)15-6-9-25(10-7-15)13-17(27)21-19(2,3)4/h8,11,15H,6-7,9-10,12-13H2,1-5H3,(H,21,27)
• InChIKey: MICPXNPGANHMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• 别名: N-(tert-butyl)-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.231047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1185005
• LogD (pH = 7.4): -0.78175914
• Log P: -0.2977225
• 摩尔折射率: 107.1336 cm^3
• 极化性: 40.15739 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.47
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6