3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 852783
• 分子式: C30H33FN4O3
• 平均质量: 516.6064232
• 单一同位素质量: 516.25366916
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1C)C)CC1OCCC1)ccc(c2)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(F)ccc2cc1CN(C(=O)CCn1nc(cc1C)C)CC1CCCO1
• InChI: InChI=1S/C30H33FN4O3/c1-20-15-21(2)35(33-20)13-12-29(36)34(19-25-7-6-14-38-25)18-23-16-22-10-11-24(31)17-27(22)32-30(23)26-8-4-5-9-28(26)37-3/h4-5,8-11,15-17,25H,6-7,12-14,18-19H2,1-3H3
• InChIKey: IHQUGPBGVULBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4029803
• LogD (pH = 7.4): 4.4062247
• Log P: 4.406266
• 摩尔折射率: 155.3346 cm^3
• 极化性: 57.73121 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -6.86
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8