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

• ChemBase编号: 585280
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C20H25N5O/c1-5-11-25-13-17(14(2)23-25)20(26)24(4)15(3)18-12-19(22-21-18)16-9-7-6-8-10-16/h6-10,12-13,15H,5,11H2,1-4H3,(H,21,22)
• InChIKey: IZQXTOUPXRGENX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9557414
• LogD (pH = 7.4): 2.9558804
• Log P: 2.9559186
• 摩尔折射率: 114.9827 cm^3
• 极化性: 40.05064 Å^3
• 极化表面积: 66.81 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: 2.46
• LOG S: -3.86
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6