2-methyl-6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]phenol

• ChemBase编号: 626200
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(ccc1)C)O)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)c1cccc(c1O)C)N1CCOCC1
• InChI: InChI=1S/C20H24N4O4/c1-14-4-2-5-16(18(14)25)19(26)23-6-3-7-24-15(13-23)12-17(21-24)20(27)22-8-10-28-11-9-22/h2,4-5,12,25H,3,6-11,13H2,1H3
• InChIKey: SKFZVTOUJUNHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.547067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5568179
• LogD (pH = 7.4): 1.5275143
• Log P: 1.5572057
• 摩尔折射率: 115.8161 cm^3
• 极化性: 38.80789 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.91
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2