N-[2-(cyclohex-1-en-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 614120
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12n(c(cc(n1)C(=O)NCCC1=CCCCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCC1=CCCCC1
• InChI: InChI=1S/C17H23N5O/c1-12(2)15-10-14(21-17-19-11-20-22(15)17)16(23)18-9-8-13-6-4-3-5-7-13/h6,10-12H,3-5,7-9H2,1-2H3,(H,18,23)
• InChIKey: NYIWTHKRDDIPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.923531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.835094
• LogD (pH = 7.4): 2.8350945
• Log P: 2.8350945
• 摩尔折射率: 102.6263 cm^3
• 极化性: 33.57453 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.73
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5