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

• ChemBase编号: 618962
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(C(C(=O)O)NC(=O)CCn2nc(c(c2C)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H23N5O3/c1-8-9(2)20-21(12(8)5)7-6-13(22)17-15(16(23)24)14-10(3)18-19-11(14)4/h15H,6-7H2,1-5H3,(H,17,22)(H,18,19)(H,23,24)
• InChIKey: YKLUQCILOMUZDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7800617
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7503066
• LogD (pH = 7.4): -2.9969132
• Log P: -0.49755308
• 摩尔折射率: 101.1178 cm^3
• 极化性: 33.354527 Å^3
• 极化表面积: 112.9 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: 0.44
• LOG S: -2.01
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 6