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

• ChemBase编号: 566415
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c12n(nc(c1)CNC(=O)CN(c1ccccc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CN(c1ccccc1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C23H33N5O/c1-26(20-9-4-2-5-10-20)18-23(29)24-16-19-15-22-17-27(13-8-14-28(22)25-19)21-11-6-3-7-12-21/h2,4-5,9-10,15,21H,3,6-8,11-14,16-18H2,1H3,(H,24,29)
• InChIKey: ZKBBFMGORCTUGJ-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-[methyl(phenyl)amino]acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[methyl(phenyl)amino]acetamide
• 别名: N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N~2~-methyl-N~2~-phenylglycinamide

理论计算性质

JChem

• Acid pKa: 13.903144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17208198
• LogD (pH = 7.4): 1.9453175
• Log P: 2.7589147
• 摩尔折射率: 128.6147 cm^3
• 极化性: 44.845596 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.29
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6