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

• ChemBase编号: 840890
• 分子式: C27H31N5O5
• 平均质量: 505.56554
• 单一同位素质量: 505.23251912
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc(nn1C)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C27H31N5O5/c1-18-14-22(30(2)29-18)27(33)32(17-20-6-5-11-37-20)16-19-15-21-23(34-3)7-8-24(35-4)25(21)28-26(19)31-9-12-36-13-10-31/h5-8,11,14-15H,9-10,12-13,16-17H2,1-4H3
• InChIKey: JDVHWKBINGOJPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5643275
• LogD (pH = 7.4): 2.585696
• Log P: 2.5859756
• 摩尔折射率: 150.5826 cm^3
• 极化性: 53.363876 Å^3
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.29
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 6