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

• ChemBase编号: 820239
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)CC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c1-2-18-13-17(9-10-23-18)22(28)24-15-19-14-21-16-26(11-6-12-27(21)25-19)20-7-4-3-5-8-20/h9-10,13-14,20H,2-8,11-12,15-16H2,1H3,(H,24,28)
• InChIKey: ZQYKPAIINFGEEA-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-ethylpyridine-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethylpyridine-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.077378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15297814
• LogD (pH = 7.4): 1.6309707
• Log P: 2.444704
• 摩尔折射率: 122.4192 cm^3
• 极化性: 42.5101 Å^3
• 极化表面积: 63.05 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: 2.65
• LOG S: -4.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5