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

• ChemBase编号: 779051
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1C(c2nonc2C)CCC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCCC1c1nonc1C)c1ccccc1
• InChI: InChI=1S/C24H25N5O2/c1-17-23(27-31-26-17)22-12-7-13-28(22)15-19-16-29(20-9-4-3-5-10-20)25-24(19)18-8-6-11-21(14-18)30-2/h3-6,8-11,14,16,22H,7,12-13,15H2,1-2H3
• InChIKey: FVDGOFUTDFHMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[3-(3-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.152994
• LogD (pH = 7.4): 3.733123
• Log P: 4.0197797
• 摩尔折射率: 120.5286 cm^3
• 极化性: 47.357307 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.12
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5