1-ethyl-3-(2-methylpropyl)-N-[1-(6-methylpyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 374582
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(c1nc(ccc1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1cccc(n1)C)C)CC(C)C
• InChI: InChI=1S/C18H26N4O/c1-6-22-17(11-15(21-22)10-12(2)3)18(23)20-14(5)16-9-7-8-13(4)19-16/h7-9,11-12,14H,6,10H2,1-5H3,(H,20,23)
• InChIKey: JLJIVKZPBMWOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[1-(6-methylpyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[1-(6-methylpyridin-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[1-(6-methyl-2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.381342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5320783
• LogD (pH = 7.4): 2.6031444
• Log P: 2.6041322
• 摩尔折射率: 102.9495 cm^3
• 极化性: 35.00365 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6