N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 657184
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1([nH]nc(c1)CCC)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H23N5O/c1-5-6-12-9-14(19-18-12)15(21)20(4)8-7-13-10(2)16-17-11(13)3/h9H,5-8H2,1-4H3,(H,16,17)(H,18,19)
• InChIKey: GLXVPIMLZHIBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.772709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4166096
• LogD (pH = 7.4): 1.4183112
• Log P: 1.4201479
• 摩尔折射率: 85.1103 cm^3
• 极化性: 30.882868 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.07
• LOG S: -2.22
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6