N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 843774
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(c(nnc1)CNC(=O)c1cnc(nc1)CC)C1CCCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H22N6O/c1-2-14-17-8-12(9-18-14)16(23)19-10-15-21-20-11-22(15)13-6-4-3-5-7-13/h8-9,11,13H,2-7,10H2,1H3,(H,19,23)
• InChIKey: NZULJXJEYIVHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.014466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7736736
• LogD (pH = 7.4): 0.7737951
• Log P: 0.7737977
• 摩尔折射率: 88.9702 cm^3
• 极化性: 32.62139 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.38
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5