4-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2,5-dimethylpyrimidine

• ChemBase编号: 822396
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1n(ccc1c1cc(c2nc(ncc2C)C)ccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ccc(n1)c1cccc(c1)c1nc(C)ncc1C
• InChI: InChI=1S/C21H23N5O/c1-4-18-11-19(27-25-18)13-26-9-8-20(24-26)16-6-5-7-17(10-16)21-14(2)12-22-15(3)23-21/h5-10,12,19H,4,11,13H2,1-3H3
• InChIKey: RFUJHFFJQUXVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2,5-dimethylpyrimidine
• IUPAC传统名: 4-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazol-3-yl}phenyl)-2,5-dimethylpyrimidine
• 别名: 4-(3-{1-[(3-ethyl-4,5-dihydro-5-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-2,5-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6777844
• LogD (pH = 7.4): 4.6990337
• Log P: 4.699311
• 摩尔折射率: 115.7869 cm^3
• 极化性: 42.47564 Å^3
• 极化表面积: 65.19 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.56
• 极化表面积: 65.19 Å^2
• 可自由旋转的化学键: 5