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

• ChemBase编号: 693173
• 分子式: C22H23N7O2
• 平均质量: 417.46372
• 单一同位素质量: 417.19132301
• SMILES: n1(ncc2c1ccc(c2)c1ccc(C(=O)N(C)C)cc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C22H23N7O2/c1-4-29-24-13-20(26-29)25-21(30)14-28-19-10-9-17(11-18(19)12-23-28)15-5-7-16(8-6-15)22(31)27(2)3/h5-13H,4,14H2,1-3H3,(H,25,26,30)
• InChIKey: BFPDTCLFCNIWDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8264885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9808992
• LogD (pH = 7.4): 1.9807575
• Log P: 1.9809122
• 摩尔折射率: 142.5531 cm^3
• 极化性: 46.094597 Å^3
• 极化表面积: 97.94 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.7
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6