1-methyl-3-propyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 753115
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@@H](C(F)(F)F)c1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@@H](C(F)(F)F)c1ccccc1)C
• InChI: InChI=1S/C16H18F3N3O/c1-3-7-12-10-13(22(2)21-12)15(23)20-14(16(17,18)19)11-8-5-4-6-9-11/h4-6,8-10,14H,3,7H2,1-2H3,(H,20,23)/t14-/m1/s1
• InChIKey: WEMXAFOIITYFPE-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.395354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.411144
• LogD (pH = 7.4): 3.4112332
• Log P: 3.4112344
• 摩尔折射率: 92.3663 cm^3
• 极化性: 29.735151 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.55
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6