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

• ChemBase编号: 453456
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CCCn1nccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C17H23N7O/c1-13-10-14(2)24(21-13)12-15-11-16(20-19-15)17(25)22(3)7-5-9-23-8-4-6-18-23/h4,6,8,10-11H,5,7,9,12H2,1-3H3,(H,19,20)
• InChIKey: KOTAWRIDPLFOSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.14666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6511551
• LogD (pH = 7.4): 0.64651984
• Log P: 0.654079
• 摩尔折射率: 119.2377 cm^3
• 极化性: 35.46299 Å^3
• 极化表面积: 84.63 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: 1
• Log P: -0.71
• LOG S: -2.39
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 7