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

• ChemBase编号: 414127
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nn2c(c1)CN(Cc1ccc(C#CCO)cc1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26N4O3/c27-12-1-3-18-4-6-19(7-5-18)16-24-8-2-9-26-20(17-24)15-21(23-26)22(28)25-10-13-29-14-11-25/h4-7,15,27H,2,8-14,16-17H2
• InChIKey: CBHBICDJPXBNJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3350355
• LogD (pH = 7.4): 0.9356135
• Log P: 1.0472482
• 摩尔折射率: 120.9127 cm^3
• 极化性: 41.870323 Å^3
• 极化表面积: 70.83 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: 0.01
• LOG S: -3.39
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5