2-(2-chloro-5-methylphenyl)-2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

• ChemBase编号: 703756
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: c1(C(N(Cc2cn(nc2)C)C)C(=O)O)c(ccc(c1)C)Cl
• Canonical SMILES: CN(C(c1cc(C)ccc1Cl)C(=O)O)Cc1cnn(c1)C
• InChI: InChI=1S/C15H18ClN3O2/c1-10-4-5-13(16)12(6-10)14(15(20)21)18(2)8-11-7-17-19(3)9-11/h4-7,9,14H,8H2,1-3H3,(H,20,21)
• InChIKey: QHTINDSIGLZLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-5-methylphenyl)-2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid
• IUPAC传统名: (2-chloro-5-methylphenyl)({methyl[(1-methylpyrazol-4-yl)methyl]amino})acetic acid
• 别名: (2-chloro-5-methylphenyl){methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.8380811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7871276
• LogD (pH = 7.4): -0.32548252
• Log P: 0.8971317
• 摩尔折射率: 93.7926 cm^3
• 极化性: 31.5415 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.03
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5