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

• ChemBase编号: 773213
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(nonc1C)C1N(Cc2c(n[nH]c2)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-16-22(27-29-26-16)21-8-5-13-28(21)15-20-14-24-25-23(20)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,14,21H,5,8,13,15H2,1H3,(H,24,25)
• InChIKey: USZJGQIGUVISAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2093694
• LogD (pH = 7.4): 3.7726493
• Log P: 4.0430417
• 摩尔折射率: 114.5273 cm^3
• 极化性: 45.55763 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.05
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5