3-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 560164
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCCC1c1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)9-14-10-17(22(5)20-14)19(24)23-8-6-7-16(23)15-11-18(13(3)4)25-21-15/h10-13,16H,6-9H2,1-5H3
• InChIKey: RGEGAFQPNNTUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 3-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}-5-isopropylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0578098
• LogD (pH = 7.4): 3.0578928
• Log P: 3.057894
• 摩尔折射率: 109.0427 cm^3
• 极化性: 36.69853 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.23
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5