N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 459375
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H33N5O/c1-4-26-16(2)12-21(17(26)3)22(28)23-14-18-13-20-15-25(10-11-27(20)24-18)19-8-6-5-7-9-19/h12-13,19H,4-11,14-15H2,1-3H3,(H,23,28)
• InChIKey: NCRQUXMDFAQLPA-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)-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.091691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63626826
• LogD (pH = 7.4): 2.34524
• Log P: 2.8300016
• 摩尔折射率: 125.1958 cm^3
• 极化性: 42.801514 Å^3
• 极化表面积: 55.09 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.53
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5