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

• ChemBase编号: 685821
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1(nc(c(c1C)NC(=O)Cn1c(=O)c2c(nc1)cccc2)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O4/c1-10-16(11(2)22(20-10)8-15(24)25)19-14(23)7-21-9-18-13-6-4-3-5-12(13)17(21)26/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,24,25)
• InChIKey: XGCZZFNSJJWFJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.31
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: -0.93

JChem

• 摩尔折射率: 106.8872 cm^3
• 极化性: 34.108425 Å^3
• 极化表面积: 116.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.7254267
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8287079
• LogD (pH = 7.4): -3.2557821
• Log P: -0.4327983