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

• ChemBase编号: 735933
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn2c(c1)CN(Cc1nc(ccc1O)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(c(n1)CN1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)O
• InChI: InChI=1S/C19H25N5O3/c1-14-3-4-18(25)17(20-14)13-22-5-2-6-24-15(12-22)11-16(21-24)19(26)23-7-9-27-10-8-23/h3-4,11,25H,2,5-10,12-13H2,1H3
• InChIKey: YFXAXLFREGKAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyridin-3-ol
• 别名: 6-methyl-2-{[2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.347232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8752843
• LogD (pH = 7.4): -0.04964961
• Log P: 0.03235829
• 摩尔折射率: 112.3582 cm^3
• 极化性: 38.334934 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.28
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3