1-{5-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 747197
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c2cc(n[nH]2)C(=O)C)n(nc(n1)Cc1sccc1)C1CCCCC1
• Canonical SMILES: CC(=O)c1n[nH]c(c1)c1nc(nn1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-12(24)15-11-16(21-20-15)18-19-17(10-14-8-5-9-25-14)22-23(18)13-6-3-2-4-7-13/h5,8-9,11,13H,2-4,6-7,10H2,1H3,(H,20,21)
• InChIKey: BPIAXABZBRZCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[2-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-{5-[1-cyclohexyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethanone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.602235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.691162
• LogD (pH = 7.4): 3.6658332
• Log P: 3.6915076
• 摩尔折射率: 120.0832 cm^3
• 极化性: 37.339046 Å^3
• 极化表面积: 76.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 76.46 Å^2