(2R)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-3-(3,4,5-trifluorophenyl)propanoic acid

• ChemBase编号: 516396
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(C(=O)N[C@@H](C(=O)O)Cc2cc(c(c(c2)F)F)F)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@@H](C(=O)O)Cc1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C17H18F3N3O3/c1-3-4-23-8-11(9(2)22-23)16(24)21-14(17(25)26)7-10-5-12(18)15(20)13(19)6-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,21,24)(H,25,26)/t14-/m1/s1
• InChIKey: RSPHZWVEYVQFNT-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-3-(3,4,5-trifluorophenyl)propanoic acid
• IUPAC传统名: (2R)-2-[(3-methyl-1-propylpyrazol-4-yl)formamido]-3-(3,4,5-trifluorophenyl)propanoic acid
• 别名: 3,4,5-trifluoro-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-D-phenylalanine

理论计算性质

JChem

• Acid pKa: 3.2741323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3876205
• LogD (pH = 7.4): -0.8187872
• Log P: 2.383029
• 摩尔折射率: 98.6473 cm^3
• 极化性: 32.145287 Å^3
• 极化表面积: 84.22 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: 2.25
• LOG S: -3.81
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7