3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 508400
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)NC1CNCC1
• InChI: InChI=1S/C15H20N6O3S/c1-10-18-14(21-20-10)9-17-25(23,24)13-4-2-3-11(7-13)15(22)19-12-5-6-16-8-12/h2-4,7,12,16-17H,5-6,8-9H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: RWFBJYVNFARNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.963423
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.836875
• LogD (pH = 7.4): -3.2170153
• Log P: -2.0548017
• 摩尔折射率: 93.8042 cm^3
• 极化性: 35.81396 Å^3
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.73
• LOG S: -2.54
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 5