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

• ChemBase编号: 862741
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H22N8O/c1-4-5-23-10-18-21-15(23)8-17-16(25)14-7-13(19-20-14)9-24-12(3)6-11(2)22-24/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,25)(H,19,20)
• InChIKey: XUXVILJRXWQPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.216175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.041033037
• LogD (pH = 7.4): -0.09754092
• Log P: -0.037413415
• 摩尔折射率: 107.7631 cm^3
• 极化性: 34.541206 Å^3
• 极化表面积: 106.31 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: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.4
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 7