{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine

• ChemBase编号: 339943
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n(ccn1)C)SCCNCc1c(n[nH]c1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1ccnc1SCCNCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N5O2S/c1-22-6-4-19-17(22)25-7-5-18-9-13-10-20-21-16(13)12-2-3-14-15(8-12)24-11-23-14/h2-4,6,8,10,18H,5,7,9,11H2,1H3,(H,20,21)
• InChIKey: QSGSWTWXLALWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl})amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine

理论计算性质

JChem

• Acid pKa: 14.479735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74744314
• LogD (pH = 7.4): 0.7351268
• Log P: 2.4517965
• 摩尔折射率: 97.9004 cm^3
• 极化性: 38.82738 Å^3
• 极化表面积: 76.99 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: 2
• Log P: 1.85
• LOG S: -3.37
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 7