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

• ChemBase编号: 523210
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(nnc1C1CCN(C(=O)c2onc(c2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H21N7O2/c1-12-9-14(26-21-12)17(25)24-6-3-13(4-7-24)16-20-19-15(22(16)2)10-23-8-5-18-11-23/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3
• InChIKey: FWJHGMAQCWCLRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3979583
• LogD (pH = 7.4): -0.93318766
• Log P: -0.8724782
• 摩尔折射率: 96.9365 cm^3
• 极化性: 34.95421 Å^3
• 极化表面积: 94.87 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: 6
• 质子供体: 0
• Log P: -1.81
• LOG S: -1.56
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4