(4-{[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 722033
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1n2c(cc1CN(CC1(CO)CCOCC1)C)CNCCC2
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C16H28N4O2/c1-19(12-16(13-21)3-7-22-8-4-16)11-14-9-15-10-17-5-2-6-20(15)18-14/h9,17,21H,2-8,10-13H2,1H3
• InChIKey: LMSYUFRLUHHVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[methyl(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.063409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4951468
• LogD (pH = 7.4): -2.263512
• Log P: -0.6902242
• 摩尔折射率: 98.4701 cm^3
• 极化性: 33.900875 Å^3
• 极化表面积: 62.55 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: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: 0.35
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5