3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indazol-6-yl)urea

• ChemBase编号: 545108
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1cc2[nH]ncc2cc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2ccc3c(c2)[nH]nc3)CCC1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-23(2)9-10-24-15(5-6-17(24)25)7-8-19-18(26)21-14-4-3-13-12-20-22-16(13)11-14/h3-4,11-12,15H,5-10H2,1-2H3,(H,20,22)(H2,19,21,26)
• InChIKey: DUFARJYCDXDQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indazol-6-yl)urea
• IUPAC传统名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indazol-6-yl)urea
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-1H-indazol-6-ylurea

理论计算性质

JChem

• LogD (pH = 5.5): -2.8192616
• LogD (pH = 7.4): -1.0638725
• Log P: 0.035061743
• 摩尔折射率: 102.2498 cm^3
• 极化性: 39.232903 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.845204
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 0.5
• LOG S: -2.24
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3