[(1,3-diphenyl-1H-pyrazol-4-yl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 653745
• 分子式: C26H30N6OS
• 平均质量: 474.621
• 单一同位素质量: 474.22018061
• SMILES: n1(c(nnc1SC)CN(Cc1c(nn(c1)c1ccccc1)c1ccccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cn(nc1c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H30N6OS/c1-30(19-24-27-28-26(34-2)31(24)18-23-14-9-15-33-23)16-21-17-32(22-12-7-4-8-13-22)29-25(21)20-10-5-3-6-11-20/h3-8,10-13,17,23H,9,14-16,18-19H2,1-2H3
• InChIKey: ROYCZQGVKPVNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-diphenyl-1H-pyrazol-4-yl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(1,3-diphenylpyrazol-4-yl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: 1-(1,3-diphenyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.908246
• LogD (pH = 7.4): 4.6789355
• Log P: 4.706987
• 摩尔折射率: 140.2208 cm^3
• 极化性: 54.968693 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.62
• LOG S: -5.5
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8