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

• ChemBase编号: 349096
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O/c1-11-12(2)21-17-9-13(7-8-16(17)20-11)19(25)24(3)10-18-14-5-4-6-15(14)22-23-18/h7-9H,4-6,10H2,1-3H3,(H,22,23)
• InChIKey: OVYVAMYYTVBPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2,3-trimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2,3-trimethylquinoxaline-6-carboxamide
• 别名: N,2,3-trimethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.415905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7415322
• LogD (pH = 7.4): 1.741717
• Log P: 1.7417194
• 摩尔折射率: 96.1957 cm^3
• 极化性: 37.134735 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: 1.48
• LOG S: -2.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3