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

• ChemBase编号: 704981
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2sc(cc2)C)CC1)Cc1c(n(nc1)C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C24H25N5O3S/c1-15-7-8-20(33-15)23(31)28-11-9-27(10-12-28)19-6-4-5-18-21(19)24(32)29(22(18)30)14-17-13-25-26(3)16(17)2/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: LGEQSMGVYXYVJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8637302
• LogD (pH = 7.4): 2.863965
• Log P: 2.863968
• 摩尔折射率: 140.2438 cm^3
• 极化性: 46.597763 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -6.05
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4