1,5-dimethyl-2-phenyl-4-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 689644
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(Cc2cc(no2)C(C)C)ccn1
• Canonical SMILES: CC(c1noc(c1)Cn1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C21H23N5O2/c1-14(2)18-12-17(28-23-18)13-25-11-10-22-20(25)19-15(3)24(4)26(21(19)27)16-8-6-5-7-9-16/h5-12,14H,13H2,1-4H3
• InChIKey: WKAXYASYAFMRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]imidazol-2-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{1-[(3-isopropylisoxazol-5-yl)methyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7516751
• LogD (pH = 7.4): 2.7536967
• Log P: 2.7537224
• 摩尔折射率: 107.9226 cm^3
• 极化性: 40.16308 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.17
• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 5