N-methyl-N-(quinoxalin-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 659830
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H17N5O/c1-22(17(23)16-12-5-4-8-13(12)20-21-16)10-11-9-18-14-6-2-3-7-15(14)19-11/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,20,21)
• InChIKey: HBDHJLVVUZEDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinoxalin-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(quinoxalin-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-methyl-N-(quinoxalin-2-ylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.93479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8647968
• LogD (pH = 7.4): 1.8648288
• Log P: 1.8648293
• 摩尔折射率: 86.6407 cm^3
• 极化性: 33.616573 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: 0.31
• LOG S: -3.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3