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

• ChemBase编号: 354077
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(onc2C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1c(C)noc1C)Cn1cccn1
• InChI: InChI=1S/C19H25N7O2/c1-4-26-16(12-25-9-5-8-20-25)21-22-18(26)15-6-10-24(11-7-15)19(27)17-13(2)23-28-14(17)3/h5,8-9,15H,4,6-7,10-12H2,1-3H3
• InChIKey: QABZYYMLQOMTLY-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-pyrazol-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-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-4-[4-ethyl-5-(1H-pyrazol-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): 0.0862533
• LogD (pH = 7.4): 0.08654034
• Log P: 0.086544
• 摩尔折射率: 118.0092 cm^3
• 极化性: 38.528843 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: -0.24
• LOG S: -3.1
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5