1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 540276
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-22-10-5-11-24-18(15-22)14-19(21-24)20(25)23-12-8-17(9-13-23)16-6-3-2-4-7-16/h2-4,6-8,14H,5,9-13,15H2,1H3
• InChIKey: BRBIJNHDVBASOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 5-methyl-2-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4661639
• LogD (pH = 7.4): 1.8436193
• Log P: 1.9950318
• 摩尔折射率: 112.2594 cm^3
• 极化性: 37.806175 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2