N,6,8-trimethyl-2-(1H-pyrazol-4-yl)-N-[1-(pyridin-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 837091
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)c2c(nc(c3c[nH]nc3)c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cn[nH]c1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C23H23N5O/c1-14-9-15(2)22-19(10-14)20(11-21(27-22)18-12-25-26-13-18)23(29)28(4)16(3)17-5-7-24-8-6-17/h5-13,16H,1-4H3,(H,25,26)
• InChIKey: STLLVUDUILIUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6,8-trimethyl-2-(1H-pyrazol-4-yl)-N-[1-(pyridin-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,6,8-trimethyl-2-(1H-pyrazol-4-yl)-N-[1-(pyridin-4-yl)ethyl]quinoline-4-carboxamide
• 别名: N,6,8-trimethyl-2-(1H-pyrazol-4-yl)-N-(1-pyridin-4-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.492467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.608057
• LogD (pH = 7.4): 3.7147706
• Log P: 3.716371
• 摩尔折射率: 114.2596 cm^3
• 极化性: 45.3405 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 3.26
• LOG S: -3.49
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4