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

• ChemBase编号: 449841
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1(c(nnc1)SCCNCc1c(n[nH]c1)c1cc2c(OCO2)cc1)C
• Canonical SMILES: Cn1cnnc1SCCNCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N6O2S/c1-22-9-19-21-16(22)25-5-4-17-7-12-8-18-20-15(12)11-2-3-13-14(6-11)24-10-23-13/h2-3,6,8-9,17H,4-5,7,10H2,1H3,(H,18,20)
• InChIKey: ANIIIQMVECXKDU-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-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanamine

理论计算性质

JChem

• Acid pKa: 14.479735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5761987
• LogD (pH = 7.4): -0.1545064
• Log P: 1.4913448
• 摩尔折射率: 98.1166 cm^3
• 极化性: 37.959213 Å^3
• 极化表面积: 89.88 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: 7
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.08
• 极化表面积: 89.88 Å^2
• 可自由旋转的化学键: 7