N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 419723
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c12n(c(cc(n1)C(=O)NCc1n(cnn1)C1CCCCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H24N8O/c1-12(2)15-8-14(23-18-20-10-22-26(15)18)17(27)19-9-16-24-21-11-25(16)13-6-4-3-5-7-13/h8,10-13H,3-7,9H2,1-2H3,(H,19,27)
• InChIKey: BNUMPBVQSMZQQV-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]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.81

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.734548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5013279
• LogD (pH = 7.4): 1.5014387
• Log P: 1.5014403
• 摩尔折射率: 114.3748 cm^3
• 极化性: 37.471073 Å^3
• 极化表面积: 102.89 Å^2