N-[1-(cyclohex-1-en-1-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 603535
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12c(C(=O)NC(C3=CCCCC3)C)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C16H20N4O/c1-11-8-17-15-14(9-18-20(15)10-11)16(21)19-12(2)13-6-4-3-5-7-13/h6,8-10,12H,3-5,7H2,1-2H3,(H,19,21)
• InChIKey: RLLBKTANHSEDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.944426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4439397
• LogD (pH = 7.4): 2.4439418
• Log P: 2.443943
• 摩尔折射率: 93.7267 cm^3
• 极化性: 30.75642 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.16
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3