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

• ChemBase编号: 687547
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2noc(c2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H21N7O2/c1-12-10-14(21-26-12)17(25)23-8-4-13(5-9-23)16-20-19-15(22(16)2)11-24-7-3-6-18-24/h3,6-7,10,13H,4-5,8-9,11H2,1-2H3
• InChIKey: WBQURCZHNQETNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-methylisoxazol-3-yl)carbonyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): -0.016073784
• LogD (pH = 7.4): -0.015787447
• Log P: -0.015783794
• 摩尔折射率: 108.2971 cm^3
• 极化性: 34.950718 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: -1.24
• LOG S: -2.04
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4