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

• ChemBase编号: 539519
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-8-5-6-13-12(7-8)9(2)16(25-13)17(22)19-15(18(23)24)14-10(3)20-21-11(14)4/h5-7,15H,1-4H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: VOESYUUQSCZYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0632377
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.63651276
• LogD (pH = 7.4): -0.9870113
• Log P: 1.7842494
• 摩尔折射率: 92.7052 cm^3
• 极化性: 35.213512 Å^3
• 极化表面积: 108.22 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: 5
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.41
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 4