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

• ChemBase编号: 767706
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)c2onc(c2)CC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7O2/c1-4-15-11-16(28-23-15)19(27)25-8-5-14(6-9-25)18-22-21-17(24(18)3)12-26-10-7-20-13(26)2/h7,10-11,14H,4-6,8-9,12H2,1-3H3
• InChIKey: CJHYDWKCXFRVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-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-(3-ethyl-1,2-oxazole-5-carbonyl)-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(3-ethylisoxazol-5-yl)carbonyl]-4-{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): -1.053972
• LogD (pH = 7.4): -0.27118063
• Log P: -0.04887759
• 摩尔折射率: 106.0041 cm^3
• 极化性: 38.53789 Å^3
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.2
• LOG S: -2.28
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5