3-chloro-5-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 644513
• 分子式: C18H19ClN4OS
• 平均质量: 374.88766
• 单一同位素质量: 374.09680993
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCCCC1)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=c1[nH]cc(cc1Cl)c1nc(nn1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C18H19ClN4OS/c19-15-9-12(11-20-18(15)24)17-21-16(10-14-7-4-8-25-14)22-23(17)13-5-2-1-3-6-13/h4,7-9,11,13H,1-3,5-6,10H2,(H,20,24)
• InChIKey: HAQCKMQDSQLGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[2-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 3-chloro-5-[1-cyclohexyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.796856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.573684
• LogD (pH = 7.4): 4.5721173
• Log P: 4.573705
• 摩尔折射率: 112.0187 cm^3
• 极化性: 37.663807 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.38
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4