N-cyclopropyl-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: 357277
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(CC(=O)NC2CC2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)NC1CC1
• InChI: InChI=1S/C18H27N7O/c1-13-19-7-10-25(13)11-16-21-22-18(23(16)2)14-5-8-24(9-6-14)12-17(26)20-15-3-4-15/h7,10,14-15H,3-6,8-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: WPUGZMQENMIEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-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-cyclopropyl-2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• 别名: N-cyclopropyl-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

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.13584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6191518
• LogD (pH = 7.4): -1.3313489
• Log P: -0.8861176
• 摩尔折射率: 100.5392 cm^3
• 极化性: 37.599663 Å^3
• 极化表面积: 80.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.93
• 极化表面积: 80.87 Å^2