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

• ChemBase编号: 686224
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-15-11-16(2)24-22(29)20(15)21(28)23-13-17-12-19-14-26(9-6-10-27(19)25-17)18-7-4-3-5-8-18/h11-12,18H,3-10,13-14H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: VJRCRBPHBZYFNM-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)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3376284
• LogD (pH = 7.4): 0.43552145
• Log P: 1.2491807
• 摩尔折射率: 126.2642 cm^3
• 极化性: 43.318325 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.3
• LOG S: -3.21
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4