N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 711024
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cc(nc2c1cccc2)c1ccncc1)C1CC1
• InChI: InChI=1S/C23H21N5O/c1-27-14-16(13-25-27)15-28(18-6-7-18)23(29)20-12-22(17-8-10-24-11-9-17)26-21-5-3-2-4-19(20)21/h2-5,8-14,18H,6-7,15H2,1H3
• InChIKey: TVSPVUBFVIBRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.843581
• LogD (pH = 7.4): 2.8619535
• Log P: 2.8621938
• 摩尔折射率: 122.1856 cm^3
• 极化性: 44.674564 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.89
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5