3-(1H-1,2,3-benzotriazol-4-yl)-1-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea

• ChemBase编号: 326577
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1nc2c(NC(=O)NCCC3N(C(=O)CC3)CCN(C)C)cccc2[nH]1
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2cccc3c2nn[nH]3)CCC1=O)C
• InChI: InChI=1S/C17H25N7O2/c1-23(2)10-11-24-12(6-7-15(24)25)8-9-18-17(26)19-13-4-3-5-14-16(13)21-22-20-14/h3-5,12H,6-11H2,1-2H3,(H2,18,19,26)(H,20,21,22)
• InChIKey: BUYJIKBJANXIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-4-yl)-1-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea
• IUPAC传统名: 3-(1H-1,2,3-benzotriazol-4-yl)-1-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea
• 别名: N-1H-1,2,3-benzotriazol-4-yl-N'-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea

理论计算性质

JChem

• Acid pKa: 8.778188
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.811632
• LogD (pH = 7.4): -1.0880356
• Log P: -0.6667288
• 摩尔折射率: 100.2348 cm^3
• 极化性: 38.37724 Å^3
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.15
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 7