(2S)-2-amino-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]butanamide

• ChemBase编号: 371248
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)[C@@H](N)CC)CC(F)(F)F
• Canonical SMILES: CC[C@@H](C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)N
• InChI: InChI=1S/C16H21F3N4O2/c1-4-12(20)15(24)21-14-11-6-5-10(25-9(2)3)7-13(11)23(22-14)8-16(17,18)19/h5-7,9,12H,4,8,20H2,1-3H3,(H,21,22,24)/t12-/m0/s1
• InChIKey: CFDGEJJGTQDKNK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]butanamide
• IUPAC传统名: (2S)-2-amino-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]butanamide
• 别名: (2S)-2-amino-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]butanamide

理论计算性质

JChem

• Acid pKa: 11.169427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39848724
• LogD (pH = 7.4): 2.0542576
• Log P: 2.9901164
• 摩尔折射率: 99.9239 cm^3
• 极化性: 33.768147 Å^3
• 极化表面积: 82.17 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: 2
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 7