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

• ChemBase编号: 770149
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cccc2c1cccn2)C)CC(C)C
• InChI: InChI=1S/C21H26N4O/c1-5-25-20(13-17(23-25)12-15(2)3)21(26)24(4)14-16-8-6-10-19-18(16)9-7-11-22-19/h6-11,13,15H,5,12,14H2,1-4H3
• InChIKey: BXOZJCCHBBQEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4033663
• LogD (pH = 7.4): 3.4212952
• Log P: 3.4215288
• 摩尔折射率: 115.3612 cm^3
• 极化性: 40.77219 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.66
• 极化表面积: 51.02 Å^2