N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 346833
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCC1Oc2c(c(ccc2c2ccncc2)F)C1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1)C
• InChI: InChI=1S/C22H23FN4O2/c1-13(2)9-15-10-20(27-26-15)22(28)25-12-16-11-18-19(23)4-3-17(21(18)29-16)14-5-7-24-8-6-14/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: WTESQDPAPZBCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7802925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0929892
• LogD (pH = 7.4): 3.148644
• Log P: 3.151201
• 摩尔折射率: 108.6937 cm^3
• 极化性: 42.026836 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 4.65
• LOG S: -6.77
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5