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

• ChemBase编号: 770514
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1c1nc2cc(F)ccc2cc1CN(C(=O)c1cc(nn1C)C)CC1CCCO1
• InChI: InChI=1S/C28H29FN4O3/c1-18-13-25(32(2)31-18)28(34)33(17-22-7-6-12-36-22)16-20-14-19-10-11-21(29)15-24(19)30-27(20)23-8-4-5-9-26(23)35-3/h4-5,8-11,13-15,22H,6-7,12,16-17H2,1-3H3
• InChIKey: IMGGCBRHGXZQNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0689187
• LogD (pH = 7.4): 4.0692883
• Log P: 4.0692925
• 摩尔折射率: 146.5346 cm^3
• 极化性: 53.8324 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -6.52
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6