N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 702830
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c(nn(c1)CCC)C
• Canonical SMILES: COCC(N(C(=O)c1cn(nc1C)CCC)C)c1ccccn1
• InChI: InChI=1S/C17H24N4O2/c1-5-10-21-11-14(13(2)19-21)17(22)20(3)16(12-23-4)15-8-6-7-9-18-15/h6-9,11,16H,5,10,12H2,1-4H3
• InChIKey: GZYSQTUGIULQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4505727
• LogD (pH = 7.4): 1.4628927
• Log P: 1.4630522
• 摩尔折射率: 100.4196 cm^3
• 极化性: 33.93967 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -0.84
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7