1-(2-cyclohexylethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 342674
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C18H26N6O2/c1-13-11-17(25)21-16(20-13)7-9-19-18(26)15-12-24(23-22-15)10-8-14-5-3-2-4-6-14/h11-12,14H,2-10H2,1H3,(H,19,26)(H,20,21,25)
• InChIKey: RWCKCFSUQZJHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.245597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5925487
• LogD (pH = 7.4): 1.5871779
• Log P: 1.5926254
• 摩尔折射率: 110.6536 cm^3
• 极化性: 36.93111 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7