7-chloro-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 834055
• 分子式: C18H15ClN6O2
• 平均质量: 382.8037
• 单一同位素质量: 382.09450143
• SMILES: c1(C(=O)N(Cc2nonc2C)C)c2c(nc(c3c[nH]nc3)c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N(Cc1nonc1C)C)c1c[nH]nc1
• InChI: InChI=1S/C18H15ClN6O2/c1-10-17(24-27-23-10)9-25(2)18(26)14-6-15(11-7-20-21-8-11)22-16-5-12(19)3-4-13(14)16/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: VVWSPOMSVFZMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-chloro-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.234259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8963021
• LogD (pH = 7.4): 1.8963507
• Log P: 1.8963577
• 摩尔折射率: 101.16 cm^3
• 极化性: 39.568645 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.06
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4