2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 825579
• 分子式: C30H29N5O5
• 平均质量: 539.58176
• 单一同位素质量: 539.21686905
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2oc(cc2)c2ccc(cc2)OC)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C30H29N5O5/c1-19-21(17-32(2)31-19)18-35-28(36)23-5-4-6-24(27(23)30(35)38)33-13-15-34(16-14-33)29(37)26-12-11-25(40-26)20-7-9-22(39-3)10-8-20/h4-12,17H,13-16,18H2,1-3H3
• InChIKey: HATFVAWVSTTYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[5-(4-methoxyphenyl)-2-furoyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7061348
• LogD (pH = 7.4): 2.7068276
• Log P: 2.7068365
• 摩尔折射率: 161.6072 cm^3
• 极化性: 56.45355 Å^3
• 极化表面积: 101.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.93
• LOG S: -6.87
• 极化表面积: 101.12 Å^2
• 可自由旋转的化学键: 5