3-[1-(5-carbamoylthiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase编号: 505842
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc(sc1)C(=O)N
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1csc(c1)C(=O)N
• InChI: InChI=1S/C13H15N3O3S/c1-7-10(3-4-12(17)18)8(2)16(15-7)9-5-11(13(14)19)20-6-9/h5-6H,3-4H2,1-2H3,(H2,14,19)(H,17,18)
• InChIKey: QNHBRCKZFWVXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-carbamoylthiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC传统名: 3-[1-(5-carbamoylthiophen-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
• 别名: 3-{1-[5-(aminocarbonyl)-3-thienyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.5772386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24562496
• LogD (pH = 7.4): -1.5258815
• Log P: 1.0914524
• 摩尔折射率: 76.0378 cm^3
• 极化性: 28.539436 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.16
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5