8-methyl-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 732408
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N2CC3N(CCC2)CCC3)c2c(nc(c3c[nH]nc3)c1)c(ccc2)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1c[nH]nc1)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C22H25N5O/c1-15-5-2-7-18-19(11-20(25-21(15)18)16-12-23-24-13-16)22(28)27-10-4-9-26-8-3-6-17(26)14-27/h2,5,7,11-13,17H,3-4,6,8-10,14H2,1H3,(H,23,24)
• InChIKey: XVWQSKZSRKDPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 8-methyl-4-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}-2-(1H-pyrazol-4-yl)quinoline
• 别名: 2-{[8-methyl-2-(1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.385074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7718938
• LogD (pH = 7.4): 0.366013
• Log P: 2.6522179
• 摩尔折射率: 110.4706 cm^3
• 极化性: 44.15262 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2