N-ethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 498184
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(Cc3cnccc3)CC)c1)cccc2
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C24H25N5O/c1-4-28(15-18-8-7-11-25-13-18)24(30)21-12-23(19-14-26-29(16-19)17(2)3)27-22-10-6-5-9-20(21)22/h5-14,16-17H,4,15H2,1-3H3
• InChIKey: VQZGHFIXIVXVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2-(1-isopropylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N-ethyl-2-(1-isopropyl-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): 3.4544902
• LogD (pH = 7.4): 3.52581
• Log P: 3.5268202
• 摩尔折射率: 128.8904 cm^3
• 极化性: 47.26691 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.67
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6