(2S)-2-[(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}phenyl)formamido]propanamide

• ChemBase编号: 589180
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: S(=O)(=O)(NCc1cn(nc1)C)c1ccc(C(=O)N[C@H](C(=O)N)C)cc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc(cc1)S(=O)(=O)NCc1cnn(c1)C)C
• InChI: InChI=1S/C15H19N5O4S/c1-10(14(16)21)19-15(22)12-3-5-13(6-4-12)25(23,24)18-8-11-7-17-20(2)9-11/h3-7,9-10,18H,8H2,1-2H3,(H2,16,21)(H,19,22)/t10-/m0/s1
• InChIKey: REWABVKXFDMEOQ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}phenyl)formamido]propanamide
• IUPAC传统名: (2S)-2-[(4-{[(1-methylpyrazol-4-yl)methyl]sulfamoyl}phenyl)formamido]propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.880652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.73068845
• LogD (pH = 7.4): -0.7318637
• Log P: -0.73059285
• 摩尔折射率: 103.0044 cm^3
• 极化性: 35.29168 Å^3
• 极化表面积: 136.18 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: 3
• Log P: -0.58
• LOG S: -2.68
• 极化表面积: 136.18 Å^2
• 可自由旋转的化学键: 6