methyl({5-[(2-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase编号: 412736
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c12n(nc(c1)CN(CCC1OCCCC1)C)CCCN(C2)Cc1c(C)cccc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1ccccc1C)CCC1CCCCO1
• InChI: InChI=1S/C24H36N4O/c1-20-8-3-4-9-21(20)17-27-12-7-13-28-23(19-27)16-22(25-28)18-26(2)14-11-24-10-5-6-15-29-24/h3-4,8-9,16,24H,5-7,10-15,17-19H2,1-2H3
• InChIKey: XLOQMPIROSFMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-[(2-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: methyl({5-[(2-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: N-methyl-N-{[5-(2-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7524035
• LogD (pH = 7.4): 2.5519361
• Log P: 3.334819
• 摩尔折射率: 131.6734 cm^3
• 极化性: 46.493908 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.69
• LOG S: -3.38
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7