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

• ChemBase编号: 725336
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCC1Oc2c(c3ccncc3)cccc2C1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-13(2)18-11-19(25-24-18)21(26)23-12-16-10-15-4-3-5-17(20(15)27-16)14-6-8-22-9-7-14/h3-9,11,13,16H,10,12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: NAHKUAUKRSKKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.749926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.767343
• LogD (pH = 7.4): 2.8172965
• Log P: 2.8198977
• 摩尔折射率: 103.9022 cm^3
• 极化性: 40.53537 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -6.22
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4