1-{5-[1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 865038
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(n(nc(n1)CCSC)C1Cc2c(C1)cccc2)c1cc(n[nH]1)C(=O)C
• Canonical SMILES: CSCCc1nn(c(n1)c1[nH]nc(c1)C(=O)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5OS/c1-12(25)16-11-17(22-21-16)19-20-18(7-8-26-2)23-24(19)15-9-13-5-3-4-6-14(13)10-15/h3-6,11,15H,7-10H2,1-2H3,(H,21,22)
• InChIKey: AVCNZEPTIPVYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[2-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 8.60287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.342144
• LogD (pH = 7.4): 3.3168557
• Log P: 3.3424935
• 摩尔折射率: 126.8858 cm^3
• 极化性: 39.737595 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6