4-{[(1R)-1-carbamoylethyl]sulfamoyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 507112
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: S(=O)(=O)(N[C@@H](C(=O)N)C)c1ccc(C(=O)NCc2cn(nc2)C)cc1
• Canonical SMILES: NC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C(=O)NCc1cnn(c1)C)C
• InChI: InChI=1S/C15H19N5O4S/c1-10(14(16)21)19-25(23,24)13-5-3-12(4-6-13)15(22)17-7-11-8-18-20(2)9-11/h3-6,8-10,19H,7H2,1-2H3,(H2,16,21)(H,17,22)/t10-/m1/s1
• InChIKey: MOYCNCMEAVDDIA-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859761
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7306904
• LogD (pH = 7.4): -0.73192614
• Log P: -0.73059285
• 摩尔折射率: 103.0044 cm^3
• 极化性: 35.29179 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: -0.86
• LOG S: -2.44
• 极化表面积: 136.18 Å^2
• 可自由旋转的化学键: 6