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

• ChemBase编号: 325520
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2onc(c2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H20N8O2/c1-11-7-13(26-21-11)16(25)23-5-3-12(4-6-23)15-20-19-14(22(15)2)8-24-10-17-9-18-24/h7,9-10,12H,3-6,8H2,1-2H3
• InChIKey: YXWDATSNDIFJEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2367188
• LogD (pH = 7.4): -1.2363485
• Log P: -1.2363437
• 摩尔折射率: 107.1625 cm^3
• 极化性: 34.11647 Å^3
• 极化表面积: 107.76 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: 7
• 质子供体: 0
• Log P: -2.46
• LOG S: -1.01
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 4