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

• ChemBase编号: 824184
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(NC(=O)CN(Cc2ccc(cc2)C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-5-7-14(8-6-11)9-22(4)10-15(23)19-17(18(24)25)16-12(2)20-21-13(16)3/h5-8,17H,9-10H2,1-4H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: CCIKBWHDWMJLJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6382906
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3465618
• LogD (pH = 7.4): -1.5833321
• Log P: -1.3530146
• 摩尔折射率: 96.3165 cm^3
• 极化性: 36.32449 Å^3
• 极化表面积: 98.32 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: -0.4
• LOG S: -2.68
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7