4-(1,4-diazepane-1-sulfonyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 447975
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(N1CCNCCC1)c1ccc(C(=O)NCc2nc([nH]n2)C)cc1
• Canonical SMILES: Cc1[nH]nc(n1)CNC(=O)c1ccc(cc1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C16H22N6O3S/c1-12-19-15(21-20-12)11-18-16(23)13-3-5-14(6-4-13)26(24,25)22-9-2-7-17-8-10-22/h3-6,17H,2,7-11H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: RLBVTPBXCIZXOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,4-diazepane-1-sulfonyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-(1,4-diazepane-1-sulfonyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 4-(1,4-diazepan-1-ylsulfonyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.085892
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7898214
• LogD (pH = 7.4): -1.046427
• Log P: -0.62338364
• 摩尔折射率: 99.0307 cm^3
• 极化性: 37.643246 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.26
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4