3-[(diethylamino)methyl]-N-(1H-indazol-6-yl)benzamide

• ChemBase编号: 758678
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(Nc1cc2[nH]ncc2cc1)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1ccc2c(c1)[nH]nc2)CC
• InChI: InChI=1S/C19H22N4O/c1-3-23(4-2)13-14-6-5-7-15(10-14)19(24)21-17-9-8-16-12-20-22-18(16)11-17/h5-12H,3-4,13H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: OSDCEQINTBYKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(diethylamino)methyl]-N-(1H-indazol-6-yl)benzamide
• IUPAC传统名: 3-[(diethylamino)methyl]-N-(1H-indazol-6-yl)benzamide
• 别名: 3-[(diethylamino)methyl]-N-1H-indazol-6-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.959048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.04222713
• LogD (pH = 7.4): 1.6341673
• Log P: 3.0432053
• 摩尔折射率: 99.6465 cm^3
• 极化性: 38.014244 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.63
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6