2-[methyl({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 378560
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c12n(nc(c1)CN(CCO)C)CCCN(c1ncc(c3nc(no3)C)cc1)C2
• Canonical SMILES: OCCN(Cc1nn2c(c1)CN(CCC2)c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C19H25N7O2/c1-14-21-19(28-23-14)15-4-5-18(20-11-15)25-6-3-7-26-17(13-25)10-16(22-26)12-24(2)8-9-27/h4-5,10-11,27H,3,6-9,12-13H2,1-2H3
• InChIKey: LDRWHBGYUDIYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-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-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethanol
• 别名: 2-[methyl({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3566507
• LogD (pH = 7.4): 1.0578871
• Log P: 1.1948628
• 摩尔折射率: 129.588 cm^3
• 极化性: 40.207172 Å^3
• 极化表面积: 96.34 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: 7
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.65
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 6