5-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole

• ChemBase编号: 833566
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-11-16(3)25(22-14)13-17-6-8-18(9-7-17)21(26)24-10-4-5-19(24)20-12-15(2)23-27-20/h6-9,11-12,19H,4-5,10,13H2,1-3H3
• InChIKey: GODYHWJTFXNHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• IUPAC传统名: 5-(1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• 别名: 5-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-3-methylisoxazole

理论计算性质

JChem

• LogD (pH = 7.4): 2.3604221
• Log P: 2.3604572
• 摩尔折射率: 115.9218 cm^3
• 极化性: 38.825367 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.357685

Provided by Chembridge

• Log P: 2.09
• LOG S: -3.64
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0