1-(dimethyl-1,3-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: 608609
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3ncnc3)C)CC2)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1)C
• InChI: InChI=1S/C17H22N8O2/c1-11-15(27-12(2)20-11)17(26)24-6-4-13(5-7-24)16-22-21-14(23(16)3)8-25-10-18-9-19-25/h9-10,13H,4-8H2,1-3H3
• InChIKey: SZZACXGTSKKPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-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-(dimethyl-1,3-oxazole-5-carbonyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(2,4-dimethyl-1,3-oxazol-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): -1.5363078
• LogD (pH = 7.4): -1.5359378
• Log P: -1.535933
• 摩尔折射率: 110.8706 cm^3
• 极化性: 35.867607 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: -2.54
• LOG S: -1.04
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 4