3-amino-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 652034
• 分子式: C11H18N4O2
• 平均质量: 238.28622
• 单一同位素质量: 238.14297584
• SMILES: c1(c([nH]nc1C)C)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC(C1)(N)C(=O)O)C
• InChI: InChI=1S/C11H18N4O2/c1-7-9(8(2)14-13-7)5-15-4-3-11(12,6-15)10(16)17/h3-6,12H2,1-2H3,(H,13,14)(H,16,17)
• InChIKey: DRKTXJSSSSJRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.069754
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1427376
• LogD (pH = 7.4): -3.0051298
• Log P: -3.0047104
• 摩尔折射率: 64.6701 cm^3
• 极化性: 24.57385 Å^3
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.0
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 3