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

• ChemBase编号: 540823
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: N1=C(C(=O)NCc2nn3c(c2)CN(CC3)C2CCCCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23-18(26)8-7-17(22-23)19(27)20-12-14-11-16-13-24(9-10-25(16)21-14)15-5-3-2-4-6-15/h11,15H,2-10,12-13H2,1H3,(H,20,27)
• InChIKey: BHIRRAAIBYBCQH-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-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.000533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2930802
• LogD (pH = 7.4): 0.41589
• Log P: 0.90065265
• 摩尔折射率: 113.2371 cm^3
• 极化性: 39.03162 Å^3
• 极化表面积: 82.83 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.24
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 4