4-(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)morpholine

• ChemBase编号: 642030
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn2c(c1)CN(Cc1cn(nc1)CC=C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-4-24-14-16(12-20-24)13-22-5-3-6-25-17(15-22)11-18(21-25)19(26)23-7-9-27-10-8-23/h2,11-12,14H,1,3-10,13,15H2
• InChIKey: UWAJUTBRKRKYHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39160475
• LogD (pH = 7.4): 0.46417642
• Log P: 0.49986386
• 摩尔折射率: 126.531 cm^3
• 极化性: 38.93563 Å^3
• 极化表面积: 68.42 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: 0
• Log P: 0.09
• LOG S: -3.29
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5