N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 747230
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1n(c2c(c1CNC(=O)C1CN(C(=O)C1)CCN(C)C)cc(cc2)C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1nn(c2c1cc(C)cc2)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-5-6-17-15(9-13)16(21-23(17)4)11-20-19(26)14-10-18(25)24(12-14)8-7-22(2)3/h5-6,9,14H,7-8,10-12H2,1-4H3,(H,20,26)
• InChIKey: VDYKNAXVBBNOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(1,5-dimethylindazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.304296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.630481
• LogD (pH = 7.4): -0.87516063
• Log P: 0.22420105
• 摩尔折射率: 112.3412 cm^3
• 极化性: 39.78932 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.36
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6