N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 785275
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H19N5O2/c24-17(16-18(25)21-14-9-5-4-8-13(14)20-16)19-10-15-11-6-2-1-3-7-12(11)22-23-15/h4-5,8-9H,1-3,6-7,10H2,(H,19,24)(H,21,25)(H,22,23)
• InChIKey: GGFSWDSGYNQGQE-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-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.968859
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.376214
• LogD (pH = 7.4): 2.3762162
• Log P: 2.3763285
• 摩尔折射率: 97.3609 cm^3
• 极化性: 34.823 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.61
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 3