2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 668579
• 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)Cc2c(onc2C)C)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N7O2/c1-13-16(14(2)28-23-13)11-18(27)25-9-5-15(6-10-25)19-22-21-17(24(19)3)12-26-8-4-7-20-26/h4,7-8,15H,5-6,9-12H2,1-3H3
• InChIKey: WPKTWUNRUASLGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)acetyl]-4-[4-methyl-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): -0.29043606
• LogD (pH = 7.4): -0.2901028
• Log P: -0.29009858
• 摩尔折射率: 117.312 cm^3
• 极化性: 38.72834 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: 0.23
• LOG S: -3.5
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5