7-fluoro-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 408265
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C15H14FN3O2/c1-9-11-4-3-5-12(16)14(11)21-13(9)15(20)17-6-10-7-18-19(2)8-10/h3-5,7-8H,6H2,1-2H3,(H,17,20)
• InChIKey: CXQUPAIPAKDJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.03446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9350625
• LogD (pH = 7.4): 1.9351422
• Log P: 1.9351432
• 摩尔折射率: 87.5253 cm^3
• 极化性: 28.998446 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.78
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3