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

• ChemBase编号: 710505
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(C(=O)N2CC3N(CCC2)CCC3)c2c(nc(c3cn(nc3)CC)c1)c(ccc2)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N2CCCN3C(C2)CCC3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H29N5O/c1-3-29-15-18(14-25-29)22-13-21(20-9-4-7-17(2)23(20)26-22)24(30)28-12-6-11-27-10-5-8-19(27)16-28/h4,7,9,13-15,19H,3,5-6,8,10-12,16H2,1-2H3
• InChIKey: OEYDLHGFJVSADV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2913689
• LogD (pH = 7.4): 0.8466398
• Log P: 3.1327019
• 摩尔折射率: 130.4352 cm^3
• 极化性: 47.76141 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3