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

• ChemBase编号: 692761
• 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)N(CCc1ncccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(CCc1ccccn1)C)CC(C)C
• InChI: InChI=1S/C18H26N4O/c1-5-22-17(13-16(20-22)12-14(2)3)18(23)21(4)11-9-15-8-6-7-10-19-15/h6-8,10,13-14H,5,9,11-12H2,1-4H3
• InChIKey: VBRHSPPHXAFJCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.320634
• LogD (pH = 7.4): 2.364101
• Log P: 2.3646865
• 摩尔折射率: 103.4602 cm^3
• 极化性: 35.081917 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7