3-{1-[3-(ethylcarbamoyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

• ChemBase编号: 754691
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc(C(=O)NCC)ccc1
• Canonical SMILES: CCNC(=O)c1cccc(c1)n1nc(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C17H21N3O3/c1-4-18-17(23)13-6-5-7-14(10-13)20-12(3)15(11(2)19-20)8-9-16(21)22/h5-7,10H,4,8-9H2,1-3H3,(H,18,23)(H,21,22)
• InChIKey: NLKCIKZOHXJYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(ethylcarbamoyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid
• IUPAC传统名: 3-{1-[3-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl}propanoic acid
• 别名: 3-(1-{3-[(ethylamino)carbonyl]phenyl}-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1678085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5060143
• LogD (pH = 7.4): -1.1832975
• Log P: 1.6187962
• 摩尔折射率: 88.7932 cm^3
• 极化性: 33.486828 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.06
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6