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

• ChemBase编号: 545907
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccc(C(C(=O)N)(C)C)cc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)C(C(=O)N)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-11-15(9-10-16(22)23)12(2)21(20-11)14-7-5-13(6-8-14)18(3,4)17(19)24/h5-8H,9-10H2,1-4H3,(H2,19,24)(H,22,23)
• InChIKey: KVGMLPKTBSDWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(1-carbamoyl-1-methylethyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid
• IUPAC传统名: 3-{1-[4-(1-carbamoyl-1-methylethyl)phenyl]-3,5-dimethylpyrazol-4-yl}propanoic acid
• 别名: 3-{1-[4-(2-amino-1,1-dimethyl-2-oxoethyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.399187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2401356
• LogD (pH = 7.4): -0.50924134
• Log P: 2.205987
• 摩尔折射率: 92.2748 cm^3
• 极化性: 35.53562 Å^3
• 极化表面积: 98.21 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: 1.58
• LOG S: -2.95
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 6