3-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-3-(4-fluorophenyl)propanoic acid

• ChemBase编号: 608571
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1ccc(cc1)F)CC(=O)O)C(C)C
• InChI: InChI=1S/C18H22FN3O3/c1-4-22-16(9-14(21-22)11(2)3)18(25)20-15(10-17(23)24)12-5-7-13(19)8-6-12/h5-9,11,15H,4,10H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: BCODGQFSXLYGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-3-(4-fluorophenyl)propanoic acid
• IUPAC传统名: 3-[(2-ethyl-5-isopropylpyrazol-3-yl)formamido]-3-(4-fluorophenyl)propanoic acid
• 别名: 3-{[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9122825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1709752
• LogD (pH = 7.4): -0.4403753
• Log P: 2.7690618
• 摩尔折射率: 102.6387 cm^3
• 极化性: 34.38778 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: 2.44
• LOG S: -3.82
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7