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

• ChemBase编号: 528493
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c12n(nc(c1)CNC(=O)C(CC(C)C)O)CCCN(C2)C1CCCCC1
• Canonical SMILES: CC(CC(C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)O)C
• InChI: InChI=1S/C20H34N4O2/c1-15(2)11-19(25)20(26)21-13-16-12-18-14-23(9-6-10-24(18)22-16)17-7-4-3-5-8-17/h12,15,17,19,25H,3-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: CDAPPUABPYHWLD-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-hydroxy-4-methylpentanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxy-4-methylpentanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-hydroxy-4-methylpentanamide

理论计算性质

JChem

• Acid pKa: 12.965529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6049097
• LogD (pH = 7.4): 1.1683242
• Log P: 1.9819224
• 摩尔折射率: 114.5569 cm^3
• 极化性: 40.254883 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.79
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6