1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 589860
• 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(onc2C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1c(C)noc1C)Cn1ccnc1
• InChI: InChI=1S/C19H25N7O2/c1-4-26-16(11-24-10-7-20-12-24)21-22-18(26)15-5-8-25(9-6-15)19(27)17-13(2)23-28-14(17)3/h7,10,12,15H,4-6,8-9,11H2,1-3H3
• InChIKey: MUSTXRWWYVMKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -0.7615868
• LogD (pH = 7.4): -0.29681933
• Log P: -0.23611002
• 摩尔折射率: 106.9573 cm^3
• 极化性: 38.534866 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: -0.62
• LOG S: -2.78
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5