3-[(carbamoylmethyl)sulfamoyl]-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 540818
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NCC(=O)N)c1cc(C(=O)NCc2cn(nc2)CCC)ccc1
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC(=O)N
• InChI: InChI=1S/C16H21N5O4S/c1-2-6-21-11-12(9-19-21)8-18-16(23)13-4-3-5-14(7-13)26(24,25)20-10-15(17)22/h3-5,7,9,11,20H,2,6,8,10H2,1H3,(H2,17,22)(H,18,23)
• InChIKey: ADHUQDVSQCNEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(carbamoylmethyl)sulfamoyl]-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(carbamoylmethylsulfamoyl)-N-[(1-propylpyrazol-4-yl)methyl]benzamide
• 别名: 3-{[(2-amino-2-oxoethyl)amino]sulfonyl}-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.855392
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.42011893
• LogD (pH = 7.4): -0.42137343
• Log P: -0.42002678
• 摩尔折射率: 107.7831 cm^3
• 极化性: 37.117626 Å^3
• 极化表面积: 136.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.2
• LOG S: -3.1
• 极化表面积: 136.18 Å^2
• 可自由旋转的化学键: 8