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

• ChemBase编号: 675143
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1n(cc(c1)CCN(C(c1c(CC)cccc1)C(=O)O)C)C
• Canonical SMILES: CCc1ccccc1C(N(CCc1cnn(c1)C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O2/c1-4-14-7-5-6-8-15(14)16(17(21)22)19(2)10-9-13-11-18-20(3)12-13/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,21,22)
• InChIKey: CIIKGTZSYFLTDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.051539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27313504
• LogD (pH = 7.4): 0.27195776
• Log P: 0.27316755
• 摩尔折射率: 98.3438 cm^3
• 极化性: 33.25745 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.93
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7