N-[(2R)-2-hydroxypropyl]-4-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 640572
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC[C@H](O)C)cc1)NCCn1nc(cc1)C
• Canonical SMILES: C[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)NCCn1ccc(n1)C)O
• InChI: InChI=1S/C16H22N4O4S/c1-12-7-9-20(19-12)10-8-18-25(23,24)15-5-3-14(4-6-15)16(22)17-11-13(2)21/h3-7,9,13,18,21H,8,10-11H2,1-2H3,(H,17,22)/t13-/m1/s1
• InChIKey: DVTFPOKNEFIZRQ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-2-hydroxypropyl]-4-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-[(2R)-2-hydroxypropyl]-4-{[2-(3-methylpyrazol-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-[(2R)-2-hydroxypropyl]-4-({[2-(3-methyl-1H-pyrazol-1-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.893288
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.036377758
• LogD (pH = 7.4): -0.036553666
• Log P: -0.03530688
• 摩尔折射率: 105.3827 cm^3
• 极化性: 36.5035 Å^3
• 极化表面积: 113.32 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: 3
• Log P: 0.64
• LOG S: -2.42
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 7