N,N-dimethyl-3-{[3-(1H-1,2,3-triazol-1-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 604236
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCCn1nncc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCCn1nncc1)C
• InChI: InChI=1S/C14H19N5O3S/c1-18(2)14(20)12-5-3-6-13(11-12)23(21,22)16-7-4-9-19-10-8-15-17-19/h3,5-6,8,10-11,16H,4,7,9H2,1-2H3
• InChIKey: KMDZKJVZODEVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[3-(1H-1,2,3-triazol-1-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-{[3-(1,2,3-triazol-1-yl)propyl]sulfamoyl}benzamide
• 别名: N,N-dimethyl-3-({[3-(1H-1,2,3-triazol-1-yl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.009586246
• LogD (pH = 7.4): 0.008344261
• Log P: 0.009609905
• 摩尔折射率: 98.1992 cm^3
• 极化性: 33.249622 Å^3
• 极化表面积: 97.19 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: 1
• Log P: -0.49
• LOG S: -2.55
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6