2-[methyl({5-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 753942
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: c12n(nc(c1)CN(CCO)C)CCCN(C2)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: OCCN(Cc1nn2c(c1)CN(CCC2)CCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C22H38N4O/c1-18-7-5-9-22(2,3)21(18)8-12-25-10-6-11-26-20(17-25)15-19(23-26)16-24(4)13-14-27/h15,27H,5-14,16-17H2,1-4H3
• InChIKey: JQJFEEIOQYGGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({5-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethanol
• 别名: 2-[methyl({5-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.59309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5399076
• LogD (pH = 7.4): 1.5400317
• Log P: 2.3894515
• 摩尔折射率: 125.1695 cm^3
• 极化性: 44.024456 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.51
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7