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

• ChemBase编号: 447618
• 分子式: C17H19FN4O4
• 平均质量: 362.3555632
• 单一同位素质量: 362.13903333
• SMILES: c1(C(C(=O)O)NC(=O)CCNC(=O)c2ccc(cc2)F)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O4/c1-9-14(10(2)22-21-9)15(17(25)26)20-13(23)7-8-19-16(24)11-3-5-12(18)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)
• InChIKey: VHANGMKKWDBLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9007044
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8787493
• LogD (pH = 7.4): -3.0682325
• Log P: -0.28097036
• 摩尔折射率: 91.6235 cm^3
• 极化性: 33.856167 Å^3
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 7