5-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole

• ChemBase编号: 792030
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H20N4O3/c1-13-10-18(26-21-13)15-7-5-9-22(15)19(24)14-11-20-23(12-14)16-6-3-4-8-17(16)25-2/h3-4,6,8,10-12,15H,5,7,9H2,1-2H3
• InChIKey: GOWNBOHZOURPTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8053305
• LogD (pH = 7.4): 1.8053397
• Log P: 1.8053398
• 摩尔折射率: 97.4895 cm^3
• 极化性: 36.754044 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.0
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4