{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 567418
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(C(c1nc(sc1C)C)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H26N4O2S/c1-16(24-17(2)32-18(3)26-24)28(4)13-20-14-29(21-8-6-5-7-9-21)27-25(20)19-10-11-22-23(12-19)31-15-30-22/h5-12,14,16H,13,15H2,1-4H3
• InChIKey: LOXNPDQAPUGWRC-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}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7132537
• LogD (pH = 7.4): 5.228535
• Log P: 5.459198
• 摩尔折射率: 126.7832 cm^3
• 极化性: 50.605057 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.01
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6