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

• ChemBase编号: 555047
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(C(=O)NC(c2ncnn2C)CC(C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C16H26N6O/c1-6-7-22-12(4)13(9-18-22)16(23)20-14(8-11(2)3)15-17-10-19-21(15)5/h9-11,14H,6-8H2,1-5H3,(H,20,23)
• InChIKey: JIBJPSIMMNYEFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.993698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9160829
• LogD (pH = 7.4): 1.9161662
• Log P: 1.9161683
• 摩尔折射率: 113.5434 cm^3
• 极化性: 33.69225 Å^3
• 极化表面积: 77.63 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: 1.82
• LOG S: -3.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7