N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methoxy-6-methylbenzamide

• ChemBase编号: 552780
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)c1c(OC)cccc1C)CCN(C2)C1CCCCC1
• Canonical SMILES: COc1cccc(c1C(=O)NCc1cc2n(n1)CCN(C2)C1CCCCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-7-6-10-20(28-2)21(16)22(27)23-14-17-13-19-15-25(11-12-26(19)24-17)18-8-4-3-5-9-18/h6-7,10,13,18H,3-5,8-9,11-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: XDESQWZPEQRIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methoxy-6-methylbenzamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methoxy-6-methylbenzamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methoxy-6-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.304266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93252766
• LogD (pH = 7.4): 2.6414993
• Log P: 3.1262608
• 摩尔折射率: 121.9967 cm^3
• 极化性: 42.245068 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5