5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 5637
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: CCN(CC)CCNC(=O)c1c(C)c([nH]c1C)/C=C\1/c2cc(Cl)ccc2NC1=O
• Canonical SMILES: CCN(CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cc(Cl)cc2)CC
• InChI: InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
• InChIKey: XPLJEFSRINKZLC-ATVHPVEESA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-{[(3Z)-5-chloro-2-oxo-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE

登记号

• PubChem SID: 99444480; 160969064
• PubChem CID: 5329103

理论计算性质

JChem

• Acid pKa: 11.26718
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.16730982
• LogD (pH = 7.4): 1.7406214
• Log P: 3.3887196
• 摩尔折射率: 120.8547 cm^3
• 极化性: 44.32531 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.64
• LOG S: -4.28
• 溶解度: 2.20e-02 g/l

详细说明

DrugBank - DB08009

Drug information: experimental