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

• ChemBase编号: 610647
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1([nH]nc(c1)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C13H19N5O/c1-9-8-12(16-15-9)13(19)14-5-4-6-18-11(3)7-10(2)17-18/h7-8H,4-6H2,1-3H3,(H,14,19)(H,15,16)
• InChIKey: IKIPWDIBZFVGHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.877136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.020341396
• LogD (pH = 7.4): 0.02213902
• Log P: 0.023589622
• 摩尔折射率: 85.7885 cm^3
• 极化性: 27.213112 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.66
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5