N,1,5-trimethyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 763970
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nn(c(c1)C)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1)C)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H17N5O/c1-11-8-15(19-21(11)3)16(22)20(2)10-12-9-17-13-6-4-5-7-14(13)18-12/h4-9H,10H2,1-3H3
• InChIKey: ZZLAHWYSSQOBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,5-trimethyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1,5-trimethyl-N-(quinoxalin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N,1,5-trimethyl-N-(2-quinoxalinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.416255
• LogD (pH = 7.4): 1.4162871
• Log P: 1.4162875
• 摩尔折射率: 94.0937 cm^3
• 极化性: 32.501778 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -3.09
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3