N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,6-trimethylquinoline-3-carboxamide

• ChemBase编号: 319142
• 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)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H26N4O/c1-13-8-9-20-17(11-13)12-19(14(2)22-20)21(26)25(5)10-6-7-18-15(3)23-24-16(18)4/h8-9,11-12H,6-7,10H2,1-5H3,(H,23,24)
• InChIKey: VTNRREUZDXCRGT-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,2,6-trimethylquinoline-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,6-trimethylquinoline-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,6-trimethylquinoline-3-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): 3.1476393
• LogD (pH = 7.4): 3.1662617
• Log P: 3.166503
• 摩尔折射率: 105.881 cm^3
• 极化性: 40.611595 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