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

• ChemBase编号: 539600
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(nc(c(c1C)NC(=O)CCNC(=O)c1ccc(cc1)C)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O4/c1-11-4-6-14(7-5-11)18(26)19-9-8-15(23)20-17-12(2)21-22(13(17)3)10-16(24)25/h4-7H,8-10H2,1-3H3,(H,19,26)(H,20,23)(H,24,25)
• InChIKey: GKAASHHWLDUOMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7200909
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.91154003
• LogD (pH = 7.4): -2.3818753
• Log P: 0.6814564
• 摩尔折射率: 108.8648 cm^3
• 极化性: 35.84337 Å^3
• 极化表面积: 113.32 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: 3
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 7