N,N-dimethyl-4-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-indazol-5-yl)benzamide

• ChemBase编号: 627357
• 分子式: C21H21N7O2
• 平均质量: 403.43714
• 单一同位素质量: 403.17567295
• SMILES: n1(ncc2c1ccc(c2)c1ccc(C(=O)N(C)C)cc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Cn1ncc2c1ccc(c2)c1ccc(cc1)C(=O)N(C)C)Nc1cnn(n1)C
• InChI: InChI=1S/C21H21N7O2/c1-26(2)21(30)15-6-4-14(5-7-15)16-8-9-18-17(10-16)11-23-28(18)13-20(29)24-19-12-22-27(3)25-19/h4-12H,13H2,1-3H3,(H,24,25,29)
• InChIKey: WXGHHJAXOUCYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-indazol-5-yl)benzamide
• IUPAC传统名: N,N-dimethyl-4-(1-{[(2-methyl-1,2,3-triazol-4-yl)carbamoyl]methyl}indazol-5-yl)benzamide
• 别名: N,N-dimethyl-4-(1-{2-[(2-methyl-2H-1,2,3-triazol-4-yl)amino]-2-oxoethyl}-1H-indazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.8274355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6240913
• LogD (pH = 7.4): 1.6239499
• Log P: 1.6241043
• 摩尔折射率: 137.8045 cm^3
• 极化性: 44.25191 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.15
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5