N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 505479
• 分子式: C16H21FN6O
• 平均质量: 332.3759432
• 单一同位素质量: 332.17608754
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C16H21FN6O/c1-12-18-15(20-21(12)2)19-16(24)23-9-3-8-22(10-11-23)14-6-4-13(17)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,19,20,24)
• InChIKey: KZKWZYTVLXKQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.649629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7853193
• LogD (pH = 7.4): 1.8085278
• Log P: 1.8088554
• 摩尔折射率: 103.4857 cm^3
• 极化性: 32.90621 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.12
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2