2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 542171
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)CSc1nc(n[nH]1)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H20N6O2S/c1-9(2)24-12-7-5-6-11-14(12)15(21-22(11)4)18-13(23)8-25-16-17-10(3)19-20-16/h5-7,9H,8H2,1-4H3,(H,17,19,20)(H,18,21,23)
• InChIKey: WWKMJOYFTQYTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7930431
• LogD (pH = 7.4): 2.74461
• Log P: 2.793715
• 摩尔折射率: 111.4608 cm^3
• 极化性: 37.851353 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 2.74
• LOG S: -4.17
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6