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

• ChemBase编号: 505517
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncoc2C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H23N7O2/c1-12-16(20-11-27-12)18(26)24-7-4-14(5-8-24)17-22-21-15(23(17)3)10-25-9-6-19-13(25)2/h6,9,11,14H,4-5,7-8,10H2,1-3H3
• InChIKey: YCPDVJQAFPTEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-{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)-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 4-{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): -1.6431208
• LogD (pH = 7.4): -0.8603301
• Log P: -0.6380271
• 摩尔折射率: 100.9533 cm^3
• 极化性: 36.708317 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