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

• ChemBase编号: 528249
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n(nc1C)C)C)CN(C(C(=O)O)c1ccc(C(=O)N(C)C)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C(N(Cc1c(C)nn(c1C)C)C)C(=O)O)N(C)C
• InChI: InChI=1S/C19H26N4O3/c1-12-16(13(2)23(6)20-12)11-22(5)17(19(25)26)14-7-9-15(10-8-14)18(24)21(3)4/h7-10,17H,11H2,1-6H3,(H,25,26)
• InChIKey: ZHSHBFUBAAXDGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0405164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3377258
• LogD (pH = 7.4): -1.3757154
• Log P: -1.338397
• 摩尔折射率: 112.5596 cm^3
• 极化性: 37.941772 Å^3
• 极化表面积: 78.67 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: 1.04
• LOG S: -4.77
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6