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

• ChemBase编号: 665694
• 分子式: C29H28N4O3S
• 平均质量: 512.62262
• 单一同位素质量: 512.18821178
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)Cc1occc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1cc(nn1C)C)Cc1ccco1
• InChI: InChI=1S/C29H28N4O3S/c1-19-13-27(32(2)31-19)29(34)33(18-24-9-6-12-36-24)17-22-14-20-10-11-25(37-4)16-26(20)30-28(22)21-7-5-8-23(15-21)35-3/h5-16H,17-18H2,1-4H3
• InChIKey: VWVBANRTMBKEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.919233
• LogD (pH = 7.4): 4.920917
• Log P: 4.9209385
• 摩尔折射率: 157.8259 cm^3
• 极化性: 58.213844 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.25
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6