2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 853339
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(c(c1C)CC(=O)N1C(c2noc(c2)C)CCC1)C)c1ccccc1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-14-12-19(23-27-14)20-10-7-11-24(20)21(26)13-18-15(2)22-25(16(18)3)17-8-5-4-6-9-17/h4-6,8-9,12,20H,7,10-11,13H2,1-3H3
• InChIKey: BPOMWHZBFANJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
• 别名: 3-{1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2-pyrrolidinyl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6550562
• LogD (pH = 7.4): 2.6559477
• Log P: 2.6559591
• 摩尔折射率: 105.0525 cm^3
• 极化性: 39.792023 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4