3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 746267
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCCCn1nc(cc1C)C)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNCCCn2nc(cc2C)C)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C24H30N4O/c1-4-10-27-23-15-20-8-5-7-19(20)13-21(23)14-22(24(27)29)16-25-9-6-11-28-18(3)12-17(2)26-28/h4,12-15,25H,1,5-11,16H2,2-3H3
• InChIKey: YUVMIHMGNCSGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)-1-(prop-2-en-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-allyl-3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18758802
• LogD (pH = 7.4): 1.6062176
• Log P: 3.2610939
• 摩尔折射率: 130.6019 cm^3
• 极化性: 44.821487 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.08
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 8