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

• ChemBase编号: 653114
• 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)c2noc(c2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1noc(c1)C)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7O2/c1-4-26-17(12-25-10-7-20-14(25)3)21-22-18(26)15-5-8-24(9-6-15)19(27)16-11-13(2)28-23-16/h7,10-11,15H,4-6,8-9,12H2,1-3H3
• InChIKey: WGBDRGYEOTZGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(5-methylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8636473
• LogD (pH = 7.4): -0.08086757
• Log P: 0.14143488
• 摩尔折射率: 106.4345 cm^3
• 极化性: 38.540554 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: -1.0
• LOG S: -2.45
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5