1-[3-(azepan-1-yl)propyl]-3-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-1-methylurea

• ChemBase编号: 852489
• 分子式: C19H27FN6O
• 平均质量: 374.4556832
• 单一同位素质量: 374.22303773
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1F)N(CCCN1CCCCCC1)C
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1F)n1cnnc1)CCCN1CCCCCC1
• InChI: InChI=1S/C19H27FN6O/c1-24(9-6-12-25-10-4-2-3-5-11-25)19(27)23-18-13-16(7-8-17(18)20)26-14-21-22-15-26/h7-8,13-15H,2-6,9-12H2,1H3,(H,23,27)
• InChIKey: YDAQGGLPNBPKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(azepan-1-yl)propyl]-3-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-1-methylurea
• IUPAC传统名: 1-[3-(azepan-1-yl)propyl]-3-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-1-methylurea
• 别名: N-(3-azepan-1-ylpropyl)-N'-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.356163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7643641
• LogD (pH = 7.4): -0.5576182
• Log P: 1.4742007
• 摩尔折射率: 117.3996 cm^3
• 极化性: 39.587353 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6