N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 689415
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c(C(=O)NCc2nn3c(c2)CN(C2CCCCC2)CCC3)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H28N6O2/c1-24-19(27)9-8-18(23-24)20(28)21-13-15-12-17-14-25(10-5-11-26(17)22-15)16-6-3-2-4-7-16/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H,21,28)
• InChIKey: VVUDITLIPZZVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.053214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5008152
• LogD (pH = 7.4): 0.27241868
• Log P: 1.0860143
• 摩尔折射率: 119.1725 cm^3
• 极化性: 40.62198 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: 0.18
• LOG S: -3.47
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4