N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 331371
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1Oc2c(cc(cc2F)c2cnccc2)C1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cccnc1)C
• InChI: InChI=1S/C22H23FN4O2/c1-3-5-17-11-20(27(2)26-17)22(28)25-13-18-9-16-8-15(10-19(23)21(16)29-18)14-6-4-7-24-12-14/h4,6-8,10-12,18H,3,5,9,13H2,1-2H3,(H,25,28)
• InChIKey: AAOYRJCOEFWFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[7-fluoro-5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 119.3611 cm^3
• 极化性: 41.946068 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.408734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.928874
• LogD (pH = 7.4): 2.9870503
• Log P: 2.987858

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -7.0