N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 767960
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H20N6O2/c1-11-13(9-18-14-7-8-20-23(11)14)17(24)19-10-15-21-16(22-25-15)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,19,24)
• InChIKey: HLVFIEFLLZOORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.25978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.115061
• LogD (pH = 7.4): 2.1150982
• Log P: 2.1150992
• 摩尔折射率: 103.2807 cm^3
• 极化性: 33.847286 Å^3
• 极化表面积: 98.21 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.56
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 4