methyl 2-[({3-[(1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)(methyl)amino]acetate

• ChemBase编号: 777367
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(NC(=O)c2cc(CN(CC(=O)OC)C)ccc2)c(cnn1C)C
• Canonical SMILES: COC(=O)CN(Cc1cccc(c1)C(=O)Nc1c(C)cnn1C)C
• InChI: InChI=1S/C17H22N4O3/c1-12-9-18-21(3)16(12)19-17(23)14-7-5-6-13(8-14)10-20(2)11-15(22)24-4/h5-9H,10-11H2,1-4H3,(H,19,23)
• InChIKey: ZTMGVTLAQLNVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({3-[(1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)(methyl)amino]acetate
• IUPAC传统名: methyl 2-[({3-[(2,4-dimethylpyrazol-3-yl)carbamoyl]phenyl}methyl)(methyl)amino]acetate
• 别名: methyl [(3-{[(1,4-dimethyl-1H-pyrazol-5-yl)amino]carbonyl}benzyl)(methyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 14.23295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2363162
• LogD (pH = 7.4): 1.6519988
• Log P: 1.6609772
• 摩尔折射率: 104.1858 cm^3
• 极化性: 34.782784 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.68
• LOG S: -2.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7