3-chloro-5-[1-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 381278
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: n1c(n(nc1c1occc1)CC1CCCCC1)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=c1[nH]cc(cc1Cl)c1nc(nn1CC1CCCCC1)c1ccco1
• InChI: InChI=1S/C18H19ClN4O2/c19-14-9-13(10-20-18(14)24)17-21-16(15-7-4-8-25-15)22-23(17)11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,20,24)
• InChIKey: UGGNADXCFVGQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[1-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[2-(cyclohexylmethyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 3-chloro-5-[1-(cyclohexylmethyl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.796792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0730815
• LogD (pH = 7.4): 4.0715137
• Log P: 4.0731015
• 摩尔折射率: 118.3153 cm^3
• 极化性: 36.638824 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4