N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(2H-indazol-2-yl)acetamide

• ChemBase编号: 528019
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Cn1nc2c(c1)cccc2)C
• Canonical SMILES: O=C(Cn1cc2c(n1)cccc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H19N5O2/c1-22-16-8-7-13(9-17(16)23(2)19(22)26)10-20-18(25)12-24-11-14-5-3-4-6-15(14)21-24/h3-9,11H,10,12H2,1-2H3,(H,20,25)
• InChIKey: ZZZPATBXVGUXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(2H-indazol-2-yl)acetamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(indazol-2-yl)acetamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.9592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.65777
• LogD (pH = 7.4): 1.6577849
• Log P: 1.6577852
• 摩尔折射率: 108.6243 cm^3
• 极化性: 38.079483 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.89
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 4