N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 536856
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H21N7O/c1-21-7-8-23-16(21)13(9-19-23)15(24)17-10-14-20-18-11-22(14)12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H,17,24)
• InChIKey: XXMXNQQOYHDOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.068688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9012105
• LogD (pH = 7.4): 0.90132034
• Log P: 0.90132254
• 摩尔折射率: 101.6479 cm^3
• 极化性: 33.24608 Å^3
• 极化表面积: 82.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.0
• 极化表面积: 82.04 Å^2
• 可自由旋转的化学键: 4