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

• ChemBase编号: 353735
• 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)c2noc(c2)C)CCC1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H23N7O2/c1-12-9-15(22-27-12)18(26)25-7-4-5-14(10-25)17-21-20-16(23(17)3)11-24-8-6-19-13(24)2/h6,8-9,14H,4-5,7,10-11H2,1-3H3
• InChIKey: SKLAEUPICIHZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-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-1,2-oxazole-3-carbonyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(5-methylisoxazol-3-yl)carbonyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -1.0645514
• LogD (pH = 7.4): -0.28176856
• Log P: -0.05946562
• 摩尔折射率: 101.5319 cm^3
• 极化性: 36.71112 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: -1.49
• LOG S: -1.93
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4