2-{3,5-dimethyl-4-[2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 725541
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: n1(nc(c(c1C)NC(=O)C(n1nnnc1)c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)C(n1cnnn1)c1ccccc1)C
• InChI: InChI=1S/C16H17N7O3/c1-10-14(11(2)22(19-10)8-13(24)25)18-16(26)15(23-9-17-20-21-23)12-6-4-3-5-7-12/h3-7,9,15H,8H2,1-2H3,(H,18,26)(H,24,25)
• InChIKey: BNENFTZFWPRMAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3440928
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8143795
• LogD (pH = 7.4): -3.0024555
• Log P: 0.07458575
• 摩尔折射率: 116.9836 cm^3
• 极化性: 34.109627 Å^3
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.68
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 6