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

• ChemBase编号: 733349
• 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)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C18H19N5O3/c1-11-16(22-26-21-11)15-7-4-8-23(15)18(24)14-10-19-20-17(14)12-5-3-6-13(9-12)25-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,19,20)
• InChIKey: ICRDHIGLFQMPHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.564527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5947136
• LogD (pH = 7.4): 1.5944456
• Log P: 1.5947409
• 摩尔折射率: 96.1834 cm^3
• 极化性: 36.567997 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 4