2-{3-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 527629
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(c2cc(CC(=O)N)ccc2)ccn1
• Canonical SMILES: NC(=O)Cc1cccc(c1)n1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H16ClN5O/c1-24-15-7-3-6-14(20)17(15)18(23-24)19-22-8-9-25(19)13-5-2-4-12(10-13)11-16(21)26/h2-10H,11H2,1H3,(H2,21,26)
• InChIKey: NDPLYAQQYXXSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: 2-{3-[2-(4-chloro-1-methylindazol-3-yl)imidazol-1-yl]phenyl}acetamide
• 别名: 2-{3-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.908667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.985974
• LogD (pH = 7.4): 3.0280502
• Log P: 3.0286193
• 摩尔折射率: 131.9017 cm^3
• 极化性: 40.5434 Å^3
• 极化表面积: 78.73 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: 2.76
• LOG S: -4.22
• 极化表面积: 78.73 Å^2
• 可自由旋转的化学键: 4