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

• ChemBase编号: 318255
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCC1Oc2c(c3nccnc3)cc(cc2C1)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1nccnc1)C
• InChI: InChI=1S/C22H25N5O2/c1-13(2)6-16-10-19(27-26-16)22(28)25-11-17-9-15-7-14(3)8-18(21(15)29-17)20-12-23-4-5-24-20/h4-5,7-8,10,12-13,17H,6,9,11H2,1-3H3,(H,25,28)(H,26,27)
• InChIKey: YQMRPHREZAZXTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.78029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6899536
• LogD (pH = 7.4): 2.6883357
• Log P: 2.6900985
• 摩尔折射率: 110.9896 cm^3
• 极化性: 43.250805 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 4.21
• LOG S: -6.17
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5