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

• ChemBase编号: 371194
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1Oc2c(c3cncnc3)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cncnc1)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H18FN5O2/c21-14-3-12-4-15(28-19(12)16(5-14)13-7-22-10-23-8-13)9-24-20(27)18-6-17(25-26-18)11-1-2-11/h3,5-8,10-11,15H,1-2,4,9H2,(H,24,27)(H,25,26)
• InChIKey: XSFOCXYHOJCEBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.714618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.792901
• LogD (pH = 7.4): 1.7909864
• Log P: 1.7930357
• 摩尔折射率: 101.1376 cm^3
• 极化性: 38.603058 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -6.0
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5