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

• ChemBase编号: 737856
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C24H23N5O3/c1-16-23(27-32-26-16)20-8-5-11-28(20)13-18-14-29(19-6-3-2-4-7-19)25-24(18)17-9-10-21-22(12-17)31-15-30-21/h2-4,6-7,9-10,12,14,20H,5,8,11,13,15H2,1H3
• InChIKey: UEYAXQUWTJFIRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.016855
• LogD (pH = 7.4): 3.553456
• Log P: 3.8006845
• 摩尔折射率: 119.8323 cm^3
• 极化性: 47.283943 Å^3
• 极化表面积: 78.44 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: 8
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.61
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 5