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

• ChemBase编号: 719571
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H21N5O2/c1-24(11-17-12-5-4-8-13(12)22-23-17)18(25)10-9-16-19(26)21-15-7-3-2-6-14(15)20-16/h2-3,6-7H,4-5,8-11H2,1H3,(H,21,26)(H,22,23)
• InChIKey: HEKJADJXUKYENA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.068395
• LogD (pH = 7.4): 2.0684214
• Log P: 2.0685213
• 摩尔折射率: 97.5357 cm^3
• 极化性: 38.11377 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: 2.15
• LOG S: -3.6
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5