N-[(2,3-dimethylphenyl)methyl]-2-(1H-indazol-3-yl)acetamide

• ChemBase编号: 683971
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c(CC(=O)NCc2c(c(ccc2)C)C)c2c([nH]1)cccc2
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NCc1cccc(c1C)C
• InChI: InChI=1S/C18H19N3O/c1-12-6-5-7-14(13(12)2)11-19-18(22)10-17-15-8-3-4-9-16(15)20-21-17/h3-9H,10-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: HTBPVTUIOGXMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-2-(1H-indazol-3-yl)acetamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-2-(1H-indazol-3-yl)acetamide
• 别名: N-(2,3-dimethylbenzyl)-2-(1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.7123165
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4879477
• LogD (pH = 7.4): 3.4879348
• Log P: 3.4879556
• 摩尔折射率: 88.4226 cm^3
• 极化性: 34.526577 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.25
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4