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

• ChemBase编号: 751848
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C15H24N6O/c1-6-7-21-12(4)13(8-17-21)15(22)19(5)9-14-18-16-10-20(14)11(2)3/h8,10-11H,6-7,9H2,1-5H3
• InChIKey: DKLBNFCXIJWCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49361074
• LogD (pH = 7.4): 0.49376494
• Log P: 0.4937669
• 摩尔折射率: 99.4302 cm^3
• 极化性: 31.865694 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.91
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6