N-propyl-3-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}sulfamoyl)benzamide

• ChemBase编号: 623954
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCCC2)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H23N5O3S/c1-2-9-18-17(23)13-6-5-7-14(11-13)26(24,25)19-12-16-21-20-15-8-3-4-10-22(15)16/h5-7,11,19H,2-4,8-10,12H2,1H3,(H,18,23)
• InChIKey: CJNFLUDPAQUIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-3-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}sulfamoyl)benzamide
• IUPAC传统名: N-propyl-3-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}sulfamoyl)benzamide
• 别名: N-propyl-3-{[(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.860307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.493237
• LogD (pH = 7.4): 0.4922943
• Log P: 0.49362966
• 摩尔折射率: 100.3046 cm^3
• 极化性: 37.875885 Å^3
• 极化表面积: 105.98 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: 2
• Log P: 1.08
• LOG S: -2.87
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6