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

• ChemBase编号: 743988
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2ncoc2C)CCC1)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H23N7O2/c1-12-16(20-11-27-12)18(26)25-7-4-5-14(9-25)17-22-21-15(23(17)3)10-24-8-6-19-13(24)2/h6,8,11,14H,4-5,7,9-10H2,1-3H3
• InChIKey: RCGXBXPOWFLKSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4872054
• LogD (pH = 7.4): -0.7044226
• Log P: -0.48211962
• 摩尔折射率: 100.7993 cm^3
• 极化性: 36.70824 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: -1.45
• LOG S: -1.97
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4