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

• ChemBase编号: 430615
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(C(=O)NCc3nn4c(c3)CN(CC4)C3CCCCC3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c28-21(20-8-4-7-18-9-10-23-27(18)20)22-14-16-13-19-15-25(11-12-26(19)24-16)17-5-2-1-3-6-17/h4,7-10,13,17H,1-3,5-6,11-12,14-15H2,(H,22,28)
• InChIKey: COPYKVUTGCIJNF-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)pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.484304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.026661137
• LogD (pH = 7.4): 1.735687
• Log P: 2.220449
• 摩尔折射率: 130.2897 cm^3
• 极化性: 41.588055 Å^3
• 极化表面积: 67.46 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: 1.99
• LOG S: -3.66
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 4