2-(3-methyl-1,2-oxazol-5-yl)-1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 753349
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2onc(c2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7O2/c1-13-10-16(28-23-13)11-18(27)25-7-4-15(5-8-25)19-22-21-17(24(19)3)12-26-9-6-20-14(26)2/h6,9-10,15H,4-5,7-8,11-12H2,1-3H3
• InChIKey: SVRLIDVWVIZHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-[(3-methylisoxazol-5-yl)acetyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7743465
• LogD (pH = 7.4): -0.99155116
• Log P: -0.76924807
• 摩尔折射率: 105.4286 cm^3
• 极化性: 38.734913 Å^3
• 极化表面积: 94.87 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: 0
• Log P: -0.53
• LOG S: -2.85
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5