4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 676792
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC2ON=C(C2)CC)cc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-4-17-10-18(25-22-17)11-20-19(24)16-7-5-15(6-8-16)12-23-14(3)9-13(2)21-23/h5-9,18H,4,10-12H2,1-3H3,(H,20,24)
• InChIKey: JFYMXUBZMKGMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.024054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5411193
• LogD (pH = 7.4): 2.5515332
• Log P: 2.551667
• 摩尔折射率: 108.2575 cm^3
• 极化性: 36.590183 Å^3
• 极化表面积: 68.51 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.46
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 6