2-{[2-(dimethylamino)ethyl](methyl)amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase编号: 780936
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1([nH]ncc1)c1ccc(C(C(=O)O)N(CCN(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1ccn[nH]1)C(=O)O)CCN(C)C
• InChI: InChI=1S/C16H22N4O2/c1-19(2)10-11-20(3)15(16(21)22)13-6-4-12(5-7-13)14-8-9-17-18-14/h4-9,15H,10-11H2,1-3H3,(H,17,18)(H,21,22)
• InChIKey: ISSTWXWZJIXNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)ethyl](methyl)amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid
• IUPAC传统名: {[2-(dimethylamino)ethyl](methyl)amino}[4-(2H-pyrazol-3-yl)phenyl]acetic acid
• 别名: [[2-(dimethylamino)ethyl](methyl)amino][4-(1H-pyrazol-5-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2652268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.502208
• LogD (pH = 7.4): -1.2423545
• Log P: -1.2476059
• 摩尔折射率: 87.1508 cm^3
• 极化性: 34.529533 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 2.57
• LOG S: -5.67
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7