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

• ChemBase编号: 736340
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CN2C(=O)OCC2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)CN1CCOC1=O
• InChI: InChI=1S/C17H23N7O3/c1-21-14(11-24-6-2-5-18-24)19-20-16(21)13-3-7-22(8-4-13)15(25)12-23-9-10-27-17(23)26/h2,5-6,13H,3-4,7-12H2,1H3
• InChIKey: QHFKIKKTBJPNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.388184
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2540462
• LogD (pH = 7.4): -1.2537599
• Log P: -1.2537563
• 摩尔折射率: 108.7617 cm^3
• 极化性: 36.38624 Å^3
• 极化表面积: 98.38 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: -0.56
• LOG S: -2.75
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 5