4-(4-cyclopropanecarbonylpiperazin-1-yl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 829862
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CC2)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C)C1CC1
• InChI: InChI=1S/C22H25N5O3/c1-14-16(12-24(2)23-14)13-27-21(29)17-4-3-5-18(19(17)22(27)30)25-8-10-26(11-9-25)20(28)15-6-7-15/h3-5,12,15H,6-11,13H2,1-2H3
• InChIKey: YVHPQYCHPWEJJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropanecarbonylpiperazin-1-yl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-cyclopropanecarbonylpiperazin-1-yl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(cyclopropylcarbonyl)-1-piperazinyl]-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): 1.1619546
• LogD (pH = 7.4): 1.1626476
• Log P: 1.1626564
• 摩尔折射率: 124.4681 cm^3
• 极化性: 41.56644 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: 0.21
• LOG S: -4.16
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4