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

• ChemBase编号: 719487
• 分子式: C13H24N4O2
• 平均质量: 268.35526
• 单一同位素质量: 268.18992603
• SMILES: c1(c(nn(c1C)C)C)C(C(=O)O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(c1c(C)nn(c1C)C)C(=O)O)C)C
• InChI: InChI=1S/C13H24N4O2/c1-9-11(10(2)17(6)14-9)12(13(18)19)16(5)8-7-15(3)4/h12H,7-8H2,1-6H3,(H,18,19)
• InChIKey: CNEVZDIPDRWGLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1622711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5159235
• LogD (pH = 7.4): -2.3540878
• Log P: -2.355138
• 摩尔折射率: 87.0943 cm^3
• 极化性: 28.88288 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.44
• LOG S: -4.46
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6