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

• ChemBase编号: 729373
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C24H27N3O3S/c1-3-14-27(21-13-15-31(28,29)18-21)17-20-16-26(2)25-24(20)19-9-11-23(12-10-19)30-22-7-5-4-6-8-22/h3-12,16,21H,1,13-15,17-18H2,2H3
• InChIKey: YJTQVKNSHGPUJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4662929
• LogD (pH = 7.4): 3.3487587
• Log P: 3.387199
• 摩尔折射率: 134.2228 cm^3
• 极化性: 49.640976 Å^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.02