2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophen-3-yl]formamido}acetic acid

• ChemBase编号: 461308
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(c(C(=O)NC(c2c([nH]nc2C)C)C(=O)O)c(c(s1)C)C)n1cccc1
• Canonical SMILES: O=C(c1c(C)c(sc1n1cccc1)C)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H20N4O3S/c1-9-12(4)26-17(22-7-5-6-8-22)13(9)16(23)19-15(18(24)25)14-10(2)20-21-11(14)3/h5-8,15H,1-4H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: FLZJWWCUTZFVHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3892903
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9711381
• LogD (pH = 7.4): 0.22891647
• Log P: 2.9189076
• 摩尔折射率: 110.0198 cm^3
• 极化性: 36.8536 Å^3
• 极化表面积: 100.01 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: 3
• Log P: 3.16
• LOG S: -4.62
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5