(2S)-2-acetamido-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 466401
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(ncc(c1)CN(C(=O)[C@@H](NC(=O)C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)[C@@H](NC(=O)C)C)C
• InChI: InChI=1S/C17H22N4O3/c1-12(19-13(2)22)17(23)20(3)10-14-9-18-21(11-14)15-6-5-7-16(8-15)24-4/h5-9,11-12H,10H2,1-4H3,(H,19,22)/t12-/m0/s1
• InChIKey: GFITVKYUMNREFZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: (2S)-2-acetamido-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpropanamide
• 别名: N~2~-acetyl-N~1~-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N~1~-methyl-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.563483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5331338
• LogD (pH = 7.4): 0.5331621
• Log P: 0.53316516
• 摩尔折射率: 90.9942 cm^3
• 极化性: 35.235004 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6