2-(3-fluorophenyl)-N-(1-methyl-1H-pyrazol-5-yl)azepane-1-carboxamide

• ChemBase编号: 740405
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: C(=O)(Nc1n(ncc1)C)N1C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)Nc1ccnn1C
• InChI: InChI=1S/C17H21FN4O/c1-21-16(9-10-19-21)20-17(23)22-11-4-2-3-8-15(22)13-6-5-7-14(18)12-13/h5-7,9-10,12,15H,2-4,8,11H2,1H3,(H,20,23)
• InChIKey: IAONPEXNMAAPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(1-methyl-1H-pyrazol-5-yl)azepane-1-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide
• 别名: 2-(3-fluorophenyl)-N-(1-methyl-1H-pyrazol-5-yl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.231243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0637197
• LogD (pH = 7.4): 3.0637894
• Log P: 3.0637908
• 摩尔折射率: 98.79 cm^3
• 极化性: 32.66388 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2