N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 467562
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H21N5O/c1-13-7-8-17-15(10-13)16(23-24(17)3)12-21-20(26)11-18-14(2)22-19-6-4-5-9-25(18)19/h4-10H,11-12H2,1-3H3,(H,21,26)
• InChIKey: ULBRQXSABPTQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.098494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9109296
• LogD (pH = 7.4): 1.6057082
• Log P: 1.6315068
• 摩尔折射率: 112.7946 cm^3
• 极化性: 39.215706 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.65
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4