2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophen-2-yl)formamido]acetic acid

• ChemBase编号: 417739
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(NC(=O)c2sc(c(c2)C)c2ccccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1sc(c(c1)C)c1ccccc1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C19H19N3O3S/c1-10-9-14(26-17(10)13-7-5-4-6-8-13)18(23)20-16(19(24)25)15-11(2)21-22-12(15)3/h4-9,16H,1-3H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: LUERACAFESLIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophen-2-yl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(4-methyl-5-phenylthiophen-2-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(4-methyl-5-phenyl-2-thienyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6870636
• LogD (pH = 7.4): 0.028243616
• Log P: 2.795799
• 摩尔折射率: 100.7556 cm^3
• 极化性: 38.66218 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.1332626

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.39
• LOG S: -4.79
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5