3-[(prop-2-en-1-yl)({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 585055
• 分子式: C20H27N3O5S
• 平均质量: 421.51048
• 单一同位素质量: 421.16714198
• SMILES: S1(=O)(=O)CC(N(Cc2c(c3cc(c(c(c3)OC)OC)OC)n[nH]c2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H27N3O5S/c1-5-7-23(16-6-8-29(24,25)13-16)12-15-11-21-22-19(15)14-9-17(26-2)20(28-4)18(10-14)27-3/h5,9-11,16H,1,6-8,12-13H2,2-4H3,(H,21,22)
• InChIKey: VVGXSAUNFMQEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(prop-2-en-1-yl)({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[prop-2-en-1-yl({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.443574
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35741153
• LogD (pH = 7.4): 1.2506189
• Log P: 1.2902219
• 摩尔折射率: 112.1556 cm^3
• 极化性: 45.104004 Å^3
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.5
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 6