N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 397374
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n(cnn1)C1CCCCC1)C
• Canonical SMILES: Cc1cc(NCc2nncn2C2CCCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H25N7/c1-12-9-16(25-18(21-12)13(2)14(3)23-25)19-10-17-22-20-11-24(17)15-7-5-4-6-8-15/h9,11,15,19H,4-8,10H2,1-3H3
• InChIKey: HOAQCVUUIGHPSB-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]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7324308
• LogD (pH = 7.4): 1.7328625
• Log P: 1.732868
• 摩尔折射率: 110.4664 cm^3
• 极化性: 36.42438 Å^3
• 极化表面积: 72.93 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: 2.98
• LOG S: -4.22
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4