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

• ChemBase编号: 327283
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-17(21-26-20-12)15-7-5-9-22(15)18(24)13-10-19-23(11-13)14-6-3-4-8-16(14)25-2/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3
• InChIKey: PDOHOHQNBSLUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3432946
• LogD (pH = 7.4): 1.3432996
• Log P: 1.3432997
• 摩尔折射率: 96.0935 cm^3
• 极化性: 35.91021 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 4