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

• ChemBase编号: 773138
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1Cc2n(nc(c2)CN(CCO)C)CCC1
• Canonical SMILES: OCCN(Cc1nn2c(c1)CN(CCC2)C(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C19H24N6O2/c1-22(10-11-26)13-15-12-17-14-23(8-3-9-24(17)21-15)19(27)18-5-2-4-16-6-7-20-25(16)18/h2,4-7,12,26H,3,8-11,13-14H2,1H3
• InChIKey: OPDXZFGPUPOXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(5-{pyrazolo[1,5-a]pyridine-7-carbonyl}-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-{pyrazolo[1,5-a]pyridine-7-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}ethanol
• 别名: 2-(methyl{[5-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4613606
• LogD (pH = 7.4): -0.12119646
• Log P: 0.014712282
• 摩尔折射率: 125.3299 cm^3
• 极化性: 39.341297 Å^3
• 极化表面积: 78.9 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: 1
• Log P: -0.67
• LOG S: -2.62
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 5