{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(thiophen-3-ylmethyl)amine

• ChemBase编号: 756551
• 分子式: C22H19N3O2S
• 平均质量: 389.47016
• 单一同位素质量: 389.11979786
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCc1cscc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1cc(c(n1)c1ccc2c(c1)OCO2)CNCc1cscc1
• InChI: InChI=1S/C22H19N3O2S/c1-2-4-19(5-3-1)25-13-18(12-23-11-16-8-9-28-14-16)22(24-25)17-6-7-20-21(10-17)27-15-26-20/h1-10,13-14,23H,11-12,15H2
• InChIKey: LIYNHAMVWOIQCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}(thiophen-3-ylmethyl)amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8810575
• LogD (pH = 7.4): 3.5012455
• Log P: 4.7786374
• 摩尔折射率: 109.9172 cm^3
• 极化性: 44.285275 Å^3
• 极化表面积: 48.31 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: 3.76
• LOG S: -5.0
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6