{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine

• ChemBase编号: 773760
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(cnn1cccn2)CN(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(Cc1cnn2c1nccc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H22N6/c1-22(11-13-10-19-23-9-5-8-18-17(13)23)12-16-14-6-3-2-4-7-15(14)20-21-16/h5,8-10H,2-4,6-7,11-12H2,1H3,(H,20,21)
• InChIKey: OUJSLUXUVVFVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.422965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.443252
• LogD (pH = 7.4): 2.3268511
• Log P: 2.3654149
• 摩尔折射率: 102.2088 cm^3
• 极化性: 34.154297 Å^3
• 极化表面积: 62.11 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: 2.34
• LOG S: -2.46
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4