3-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 688219
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C24H27N3O3S/c1-3-13-26(22-12-14-31(28,29)18-22)16-20-17-27(21-9-5-4-6-10-21)25-24(20)19-8-7-11-23(15-19)30-2/h3-11,15,17,22H,1,12-14,16,18H2,2H3
• InChIKey: OIVMJKBBWVVISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5011117
• LogD (pH = 7.4): 3.3519964
• Log P: 3.387199
• 摩尔折射率: 123.9035 cm^3
• 极化性: 50.357178 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.81
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7