8-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(furan-2-yl)-N-methylquinoline-4-carboxamide

• ChemBase编号: 442426
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)c1c2c(nc(c1)c1occc1)c(Cl)ccc2)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)c1cc(nc2c1cccc2Cl)c1ccco1)C)C
• InChI: InChI=1S/C21H19ClN4O2/c1-13-14(12-26(3)24-13)11-25(2)21(27)16-10-18(19-8-5-9-28-19)23-20-15(16)6-4-7-17(20)22/h4-10,12H,11H2,1-3H3
• InChIKey: PAMFYQQPSUECCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(furan-2-yl)-N-methylquinoline-4-carboxamide
• IUPAC传统名: 8-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(furan-2-yl)-N-methylquinoline-4-carboxamide
• 别名: 8-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-furyl)-N-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4092574
• LogD (pH = 7.4): 3.4099543
• Log P: 3.4099631
• 摩尔折射率: 118.9185 cm^3
• 极化性: 43.096535 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.86
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4