2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 589018
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCSCC2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(N1CCSCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C25H31N5O3S/c1-17-16-18(2)30(26-17)11-10-29-24(32)20-4-3-5-21(22(20)25(29)33)27-8-6-19(7-9-27)23(31)28-12-14-34-15-13-28/h3-5,16,19H,6-15H2,1-2H3
• InChIKey: PZUQMLXWTKNSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 1.657234
• LogD (pH = 7.4): 1.6602951
• Log P: 1.6603343
• 摩尔折射率: 146.7313 cm^3
• 极化性: 50.141483 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.55
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5