N-(furan-2-ylmethyl)-1,3-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 679826
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)N1CCOCC1)Cc1occc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccco1)C
• InChI: InChI=1S/C28H31N5O3/c1-19-13-26(31(2)30-19)28(34)33(18-24-7-4-10-36-24)17-23-15-22-14-20-5-3-6-21(20)16-25(22)29-27(23)32-8-11-35-12-9-32/h4,7,10,13-16H,3,5-6,8-9,11-12,17-18H2,1-2H3
• InChIKey: QEWMEJQDYIMWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1,3-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2,5-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: N-(2-furylmethyl)-1,3-dimethyl-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3877392
• LogD (pH = 7.4): 3.8960779
• Log P: 3.9090035
• 摩尔折射率: 150.5374 cm^3
• 极化性: 52.940987 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -6.17
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6