2-(1H-imidazol-2-yl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]benzamide

• ChemBase编号: 692778
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1ccccc1c1[nH]ccn1)nn2C)C
• InChI: InChI=1S/C21H21N5O2/c1-13(2)28-17-10-6-9-16-18(17)20(25-26(16)3)24-21(27)15-8-5-4-7-14(15)19-22-11-12-23-19/h4-13H,1-3H3,(H,22,23)(H,24,25,27)
• InChIKey: PDJAGIIZIUNVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-(4-isopropoxy-1-methylindazol-3-yl)benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.832928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0666714
• LogD (pH = 7.4): 3.6096904
• Log P: 3.628338
• 摩尔折射率: 130.8231 cm^3
• 极化性: 42.308872 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5