1-[2-(1-tert-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 527116
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c(nc1C1CCCC1)CCn1c(=O)cccc1C)C(C)(C)C
• Canonical SMILES: Cc1cccc(=O)n1CCc1nc(nn1C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C19H28N4O/c1-14-8-7-11-17(24)22(14)13-12-16-20-18(15-9-5-6-10-15)21-23(16)19(2,3)4/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3
• InChIKey: USDNPPKKCINUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-tert-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(2-tert-butyl-5-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-6-methylpyridin-2-one
• 别名: 1-[2-(1-tert-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3641925
• LogD (pH = 7.4): 3.3642404
• Log P: 3.364241
• 摩尔折射率: 110.5088 cm^3
• 极化性: 36.665813 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.04
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5