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

• ChemBase编号: 442063
• 分子式: C15H18F3N5O3
• 平均质量: 373.3303296
• 单一同位素质量: 373.13617412
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)CNC(=O)N)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)CNC(=O)N
• InChI: InChI=1S/C15H18F3N5O3/c1-8(2)26-9-3-4-10-11(5-9)23(7-15(16,17)18)22-13(10)21-12(24)6-20-14(19)25/h3-5,8H,6-7H2,1-2H3,(H3,19,20,25)(H,21,22,24)
• InChIKey: HJLLMINYRZIFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.196516
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3841285
• LogD (pH = 7.4): 1.384065
• Log P: 1.3841308
• 摩尔折射率: 99.0265 cm^3
• 极化性: 32.91956 Å^3
• 极化表面积: 111.27 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: 3
• Log P: 1.94
• LOG S: -3.58
• 极化表面积: 111.27 Å^2
• 可自由旋转的化学键: 7