N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 834377
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(CCCc2c([nH]nc2C)C)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N(CCCc2c(C)n[nH]c2C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H26N4O/c1-13-8-6-9-18-19(12-14(2)22-20(13)18)21(26)25(5)11-7-10-17-15(3)23-24-16(17)4/h6,8-9,12H,7,10-11H2,1-5H3,(H,23,24)
• InChIKey: IPGNOIMMEAAVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,8-trimethylquinoline-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.159118
• LogD (pH = 7.4): 3.1664095
• Log P: 3.166503
• 摩尔折射率: 105.881 cm^3
• 极化性: 40.614758 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5