2-{5-[4-(hydroxymethyl)phenyl]-1H-indazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 821898
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(ncc2c1ccc(c2)c1ccc(cc1)CO)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: OCc1ccc(cc1)c1ccc2c(c1)cnn2CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C19H18N6O2/c1-24-20-10-18(23-24)22-19(27)11-25-17-7-6-15(8-16(17)9-21-25)14-4-2-13(12-26)3-5-14/h2-10,26H,11-12H2,1H3,(H,22,23,27)
• InChIKey: YUPFOZWLGHDRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(hydroxymethyl)phenyl]-1H-indazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-{5-[4-(hydroxymethyl)phenyl]indazol-1-yl}-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-{5-[4-(hydroxymethyl)phenyl]-1H-indazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5587492
• LogD (pH = 7.4): 1.5586077
• Log P: 1.5587621
• 摩尔折射率: 125.7486 cm^3
• 极化性: 40.195377 Å^3
• 极化表面积: 97.86 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: 2
• Log P: 1.68
• LOG S: -3.27
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5