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

• ChemBase编号: 697141
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1(nc(c(c1C)NC(=O)C(n1nccc1)CC)C)CC(=O)O
• Canonical SMILES: CCC(C(=O)Nc1c(C)nn(c1C)CC(=O)O)n1cccn1
• InChI: InChI=1S/C14H19N5O3/c1-4-11(18-7-5-6-15-18)14(22)16-13-9(2)17-19(10(13)3)8-12(20)21/h5-7,11H,4,8H2,1-3H3,(H,16,22)(H,20,21)
• InChIKey: NQLFODZBPCZWCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.557107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.413814
• LogD (pH = 7.4): -2.7524226
• Log P: 0.29259092
• 摩尔折射率: 103.0704 cm^3
• 极化性: 29.917667 Å^3
• 极化表面积: 102.04 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: 2
• Log P: -0.58
• LOG S: -2.24
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6