2-(dimethylamino)-N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 594274
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)CN(C)C)CC(F)(F)F
• Canonical SMILES: CN(CC(=O)Nc1nn(c2c1c(ccc2)OC(C)C)CC(F)(F)F)C
• InChI: InChI=1S/C16H21F3N4O2/c1-10(2)25-12-7-5-6-11-14(12)15(20-13(24)8-22(3)4)21-23(11)9-16(17,18)19/h5-7,10H,8-9H2,1-4H3,(H,20,21,24)
• InChIKey: UENZEQMJLGIMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide
• 别名: N~1~-[4-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 11.100917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2592194
• LogD (pH = 7.4): 2.5841417
• Log P: 2.714458
• 摩尔折射率: 100.9753 cm^3
• 极化性: 33.771065 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7