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

• ChemBase编号: 635792
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H25N5O/c1-13-14(2)23-19-11-15(9-10-18(19)22-13)21(27)26(3)12-20-16-7-5-4-6-8-17(16)24-25-20/h9-11H,4-8,12H2,1-3H3,(H,24,25)
• InChIKey: SLSGBSSALHHQIK-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}-N,2,3-trimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,3-trimethylquinoxaline-6-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,2,3-trimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.630669
• LogD (pH = 7.4): 2.6308544
• Log P: 2.6308568
• 摩尔折射率: 105.3977 cm^3
• 极化性: 40.82056 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.61
• LOG S: -4.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3