3-[3-cyclopropyl-1-(4-methanesulfonylphenyl)-1H-1,2,4-triazol-5-yl]-1H-indazole

• ChemBase编号: 583328
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(c2n[nH]c3c2cccc3)nc(nn1c1ccc(S(=O)(=O)C)cc1)C1CC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)n1nc(nc1c1n[nH]c2c1cccc2)C1CC1
• InChI: InChI=1S/C19H17N5O2S/c1-27(25,26)14-10-8-13(9-11-14)24-19(20-18(23-24)12-6-7-12)17-15-4-2-3-5-16(15)21-22-17/h2-5,8-12H,6-7H2,1H3,(H,21,22)
• InChIKey: QATGGKNRWWTUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopropyl-1-(4-methanesulfonylphenyl)-1H-1,2,4-triazol-5-yl]-1H-indazole
• IUPAC传统名: 3-[5-cyclopropyl-2-(4-methanesulfonylphenyl)-1,2,4-triazol-3-yl]-1H-indazole
• 别名: 3-{3-cyclopropyl-1-[4-(methylsulfonyl)phenyl]-1H-1,2,4-triazol-5-yl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.416964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.249444
• LogD (pH = 7.4): 3.2490458
• Log P: 3.2494516
• 摩尔折射率: 114.3657 cm^3
• 极化性: 41.818455 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.42
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4