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

• ChemBase编号: 617522
• 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)c2c(nco2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ocnc1C)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7O2/c1-4-26-16(11-25-10-7-20-14(25)3)22-23-18(26)15-5-8-24(9-6-15)19(27)17-13(2)21-12-28-17/h7,10,12,15H,4-6,8-9,11H2,1-3H3
• InChIKey: HUTSBAMWKXYNFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8203418
• LogD (pH = 7.4): -1.0375619
• Log P: -0.8152595
• 摩尔折射率: 105.3932 cm^3
• 极化性: 38.53705 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: -0.96
• LOG S: -2.49
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5