N,N,8-trimethyl-2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 496680
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(ncc(c2nc3c(c(C(=O)N(C)C)c2)cccc3C)c1)c1c(cncc1)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)c1ccncc1C)C
• InChI: InChI=1S/C22H21N5O/c1-14-6-5-7-17-18(22(28)26(3)4)10-19(25-21(14)17)16-12-24-27(13-16)20-8-9-23-11-15(20)2/h5-13H,1-4H3
• InChIKey: RNXHSBDIONZBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-[1-(3-methylpyridin-4-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3834562
• LogD (pH = 7.4): 2.8118973
• Log P: 3.3569574
• 摩尔折射率: 109.9025 cm^3
• 极化性: 44.200745 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.78
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3