N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 519575
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1c(nn(c1)CCC)C)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C17H27N5O/c1-7-9-21-10-15(11(3)19-21)17(23)18-12(4)16-13(5)20-22(8-2)14(16)6/h10,12H,7-9H2,1-6H3,(H,18,23)
• InChIKey: ZGZNTTMKELYUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.484821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.740766
• LogD (pH = 7.4): 1.7427448
• Log P: 1.7427704
• 摩尔折射率: 115.2252 cm^3
• 极化性: 34.396084 Å^3
• 极化表面积: 64.74 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: 2.59
• LOG S: -3.73
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6