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

• ChemBase编号: 695793
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)Cn1c(=O)cccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c27-20(16-25-10-5-4-9-21(25)28)22-14-17-13-19-15-24(11-6-12-26(19)23-17)18-7-2-1-3-8-18/h4-5,9-10,13,18H,1-3,6-8,11-12,14-16H2,(H,22,27)
• InChIKey: NVMUZHDYGZJTGA-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)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.660878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6686693
• LogD (pH = 7.4): 0.10456564
• Log P: 0.918163
• 摩尔折射率: 121.0701 cm^3
• 极化性: 41.479057 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.48
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5