2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(naphthalen-1-ylformamido)acetic acid

• ChemBase编号: 704039
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(C(NC(=O)c2c3c(ccc2)cccc3)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C18H17N3O3/c1-10-15(11(2)21-20-10)16(18(23)24)19-17(22)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,16H,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: HSTMVZMDYCVCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(naphthalen-1-ylformamido)acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)(naphthalen-1-ylformamido)acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)(1-naphthoylamino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8164074
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2440671
• LogD (pH = 7.4): -1.2355275
• Log P: 1.5558612
• 摩尔折射率: 90.3544 cm^3
• 极化性: 34.778305 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.24
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4