1-ethyl-N,5-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 499067
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)c(n(nc1)CC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cnn(c1C)CC)C)c1cccnc1
• InChI: InChI=1S/C18H26N4O/c1-5-7-10-17(15-9-8-11-19-12-15)21(4)18(23)16-13-20-22(6-2)14(16)3/h8-9,11-13,17H,5-7,10H2,1-4H3
• InChIKey: NHUNQMDMXAYMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,5-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N,5-dimethyl-N-[1-(pyridin-3-yl)pentyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-N,5-dimethyl-N-(1-pyridin-3-ylpentyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.92

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5218618
• LogD (pH = 7.4): 2.5895493
• Log P: 2.590503
• 摩尔折射率: 104.332 cm^3
• 极化性: 35.079613 Å^3
• 极化表面积: 51.02 Å^2