2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]acetic acid

• ChemBase编号: 706006
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(C(C(=O)O)NC(=O)CCc2c(ncs2)C)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)[nH]nc1C)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C14H18N4O3S/c1-7-10(22-6-15-7)4-5-11(19)16-13(14(20)21)12-8(2)17-18-9(12)3/h6,13H,4-5H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: WOCQGONAUYQZHW-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-methyl-1,3-thiazol-5-yl)propanamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[3-(4-methyl-1,3-thiazol-5-yl)propanamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.986425
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2299166
• LogD (pH = 7.4): -2.802646
• Log P: -0.047220528
• 摩尔折射率: 82.2946 cm^3
• 极化性: 30.8443 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.9
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6