3-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-N-cyclopentylbenzamide

• ChemBase编号: 413738
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)ccc1)NCCc1nc([nH]n1)N
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1n[nH]c(n1)N)NC1CCCC1
• InChI: InChI=1S/C16H22N6O3S/c17-16-20-14(21-22-16)8-9-18-26(24,25)13-7-3-4-11(10-13)15(23)19-12-5-1-2-6-12/h3-4,7,10,12,18H,1-2,5-6,8-9H2,(H,19,23)(H3,17,20,21,22)
• InChIKey: RGISPYBJXZASDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-N-cyclopentylbenzamide
• IUPAC传统名: 3-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-N-cyclopentylbenzamide
• 别名: 3-({[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}sulfonyl)-N-cyclopentylbenzamide

理论计算性质

JChem

• 摩尔折射率: 99.3588 cm^3
• 极化性: 37.34456 Å^3
• 极化表面积: 142.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.434681
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.096263
• LogD (pH = 7.4): 1.0895063
• Log P: 1.1271652

Provided by Chembridge

• 极化表面积: 142.86 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 4
• Log P: 0.61
• LOG S: -2.48