N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide

• ChemBase编号: 356439
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: CN(C(=O)CCc1nc2ccccc2nc1O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H25N5O2/c1-26(13-19-14-7-3-2-4-8-15(14)24-25-19)20(27)12-11-18-21(28)23-17-10-6-5-9-16(17)22-18/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: FMDRJWYKAZPHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-(3-hydroxy-2-quinoxalinyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.039257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.957532
• LogD (pH = 7.4): 2.9575586
• Log P: 2.9576585
• 摩尔折射率: 106.7377 cm^3
• 极化性: 41.796467 Å^3
• 极化表面积: 95.0 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: 3.28
• LOG S: -4.77
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5