2-[3,5-dimethyl-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanamido)-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 391593
• 分子式: C17H18F3N3O4
• 平均质量: 385.3377296
• 单一同位素质量: 385.12494073
• SMILES: n1(nc(c(c1C)NC(=O)C(C(F)(F)F)(c1ccccc1)OC)C)CC(=O)O
• Canonical SMILES: COC(C(F)(F)F)(C(=O)Nc1c(C)nn(c1C)CC(=O)O)c1ccccc1
• InChI: InChI=1S/C17H18F3N3O4/c1-10-14(11(2)23(22-10)9-13(24)25)21-15(26)16(27-3,17(18,19)20)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,21,26)(H,24,25)
• InChIKey: DTQZVQZXOXHWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanamido)-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [3,5-dimethyl-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanamido)pyrazol-1-yl]acetic acid
• 别名: {3,5-dimethyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]-1H-pyrazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6663501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35913193
• LogD (pH = 7.4): -1.0970104
• Log P: 1.9915215
• 摩尔折射率: 101.8763 cm^3
• 极化性: 33.19807 Å^3
• 极化表面积: 93.45 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.81
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6