4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine

• ChemBase编号: 577577
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCSCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCSCC1
• InChI: InChI=1S/C17H23N3O3S/c1-21-14-8-12(9-15(22-2)17(14)23-3)16-13(10-18-19-16)11-20-4-6-24-7-5-20/h8-10H,4-7,11H2,1-3H3,(H,18,19)
• InChIKey: CIESUIOXXQYVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine

理论计算性质

JChem

• Acid pKa: 14.443792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14531627
• LogD (pH = 7.4): 1.5874529
• Log P: 2.1400473
• 摩尔折射率: 97.802 cm^3
• 极化性: 38.701912 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.0
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3