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

• ChemBase编号: 4832
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: CNC(=O)c1c(C)c([nH]c1C)/C=C\1/c2cc(Cl)ccc2NC1=O
• Canonical SMILES: CNC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-
• InChIKey: FIRPCWHHIWFKCD-GHXNOFRVSA-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,2,4-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-{[(3Z)-5-chloro-2-oxo-1H-indol-3-ylidene]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE

登记号

• PubChem SID: 160968264; 99443651
• PubChem CID: 11840911

理论计算性质

JChem

• Acid pKa: 11.264593
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6564581
• LogD (pH = 7.4): 2.6564028
• Log P: 2.656459
• 摩尔折射率: 93.3384 cm^3
• 极化性: 33.609726 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.67
• LOG S: -4.18
• 溶解度: 2.20e-02 g/l

详细说明

DrugBank - DB07180

Drug information: experimental