1-ethyl-N-methyl-3-(2-methylpropyl)-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 403195
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cnc2c(n1)cccc2)C)CC(C)C
• InChI: InChI=1S/C20H25N5O/c1-5-25-19(11-15(23-25)10-14(2)3)20(26)24(4)13-16-12-21-17-8-6-7-9-18(17)22-16/h6-9,11-12,14H,5,10,13H2,1-4H3
• InChIKey: JPPRMZMUCMMOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(2-methylpropyl)-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-5-(2-methylpropyl)-N-(quinoxalin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-methyl-N-(2-quinoxalinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6710713
• LogD (pH = 7.4): 2.6711774
• Log P: 2.6711788
• 摩尔折射率: 112.3101 cm^3
• 极化性: 39.87007 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.99
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6