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

• ChemBase编号: 476457
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCSCC2)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: O=C(N1CCSCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C24H29N5O3S/c1-16-18(14-26(2)25-16)15-29-23(31)19-4-3-5-20(21(19)24(29)32)27-8-6-17(7-9-27)22(30)28-10-12-33-13-11-28/h3-5,14,17H,6-13,15H2,1-2H3
• InChIKey: SZAZIDOIGZTYBW-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-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-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): 1.3827035
• LogD (pH = 7.4): 1.3835149
• Log P: 1.3835253
• 摩尔折射率: 142.1052 cm^3
• 极化性: 48.301373 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: 1.83
• LOG S: -4.8
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4