3-acetamido-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]propanamide

• ChemBase编号: 751735
• 分子式: C17H21F3N4O3
• 平均质量: 386.3688496
• 单一同位素质量: 386.15657521
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)CCNC(=O)C)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)CCNC(=O)C
• InChI: InChI=1S/C17H21F3N4O3/c1-10(2)27-12-4-5-13-14(8-12)24(9-17(18,19)20)23-16(13)22-15(26)6-7-21-11(3)25/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: PUSNQYHWVAOJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]propanamide
• IUPAC传统名: 3-acetamido-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]propanamide
• 别名: N~3~-acetyl-N~1~-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.401905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.954687
• LogD (pH = 7.4): 1.954648
• Log P: 1.9546891
• 摩尔折射率: 105.0492 cm^3
• 极化性: 35.377003 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.97
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8