3-methyl-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-1,2,5-oxadiazole

• ChemBase编号: 549935
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H17N5O2/c1-12-16(20-24-19-12)15-7-3-9-21(15)17(23)13-5-2-6-14(11-13)22-10-4-8-18-22/h2,4-6,8,10-11,15H,3,7,9H2,1H3
• InChIKey: HMOGJXSAEYBLQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5009137
• LogD (pH = 7.4): 1.5009702
• Log P: 1.500971
• 摩尔折射率: 89.6303 cm^3
• 极化性: 33.362663 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.15
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3