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

• ChemBase编号: 631995
• 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)Cc2onc(c2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1onc(c1)C)Cn1cccn1
• InChI: InChI=1S/C19H25N7O2/c1-3-26-17(13-25-8-4-7-20-25)21-22-19(26)15-5-9-24(10-6-15)18(27)12-16-11-14(2)23-28-16/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3
• InChIKey: XXAMKIBYURYYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methylisoxazol-5-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21313702
• LogD (pH = 7.4): -0.21285442
• Log P: -0.21285081
• 摩尔折射率: 116.7884 cm^3
• 极化性: 38.80308 Å^3
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.56
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 6