N-[(1-ethyl-1H-indazol-3-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 490403
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1n(c2c(c1CNC(=O)c1cc(N3C(=O)NCC3)c(cc1)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H23N5O2/c1-3-26-18-7-5-4-6-16(18)17(24-26)13-23-20(27)15-9-8-14(2)19(12-15)25-11-10-22-21(25)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: LJUUWFKXZXKNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.631127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9908524
• LogD (pH = 7.4): 1.9908564
• Log P: 1.9908565
• 摩尔折射率: 118.7277 cm^3
• 极化性: 41.395348 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.68
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5