2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 364329
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)Cc1cccs1
• InChI: InChI=1S/C20H23N3O3S/c1-22-12-16(13-23(6-7-24)14-17-3-2-10-27-17)20(21-22)15-4-5-18-19(11-15)26-9-8-25-18/h2-5,10-12,24H,6-9,13-14H2,1H3
• InChIKey: VQCSLNGCRDZKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.5919075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11929905
• LogD (pH = 7.4): 1.8911486
• Log P: 2.8359632
• 摩尔折射率: 117.0205 cm^3
• 极化性: 41.90061 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.78
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7