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

• ChemBase编号: 559264
• 分子式: C25H26ClN5O3
• 平均质量: 479.95864
• 单一同位素质量: 479.1724174
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CCOCC1)Cc1occc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(nn1C)C)Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C25H26ClN5O3/c1-17-12-23(29(2)28-17)25(32)31(16-21-4-3-9-34-21)15-19-13-18-5-6-20(26)14-22(18)27-24(19)30-7-10-33-11-8-30/h3-6,9,12-14H,7-8,10-11,15-16H2,1-2H3
• InChIKey: CECAHXJHXNXABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[7-chloro-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4572225
• LogD (pH = 7.4): 3.5047214
• Log P: 3.5053627
• 摩尔折射率: 142.461 cm^3
• 极化性: 50.185352 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: 3.38
• LOG S: -5.63
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6