N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 324244
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N(Cc2cnccc2)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(Cc2cccnc2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21N5O/c1-15-6-4-8-18-19(22(28)26(2)13-16-7-5-9-23-11-16)10-20(25-21(15)18)17-12-24-27(3)14-17/h4-12,14H,13H2,1-3H3
• InChIKey: RWACZHIPHSNXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8377054
• LogD (pH = 7.4): 2.9090402
• Log P: 2.9100506
• 摩尔折射率: 120.0156 cm^3
• 极化性: 43.493416 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.48
• LOG S: -2.72
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4