4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 455186
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12n(c(cc(n1)C(=O)N1CC(Cn3nccc3)OCCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H23N7O2/c1-13(2)16-9-15(22-18-19-12-21-25(16)18)17(26)23-6-4-8-27-14(10-23)11-24-7-3-5-20-24/h3,5,7,9,12-14H,4,6,8,10-11H2,1-2H3
• InChIKey: PLFRQUFINZEHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 7-isopropyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1141295
• LogD (pH = 7.4): 1.1142576
• Log P: 1.1142591
• 摩尔折射率: 122.8525 cm^3
• 极化性: 37.285072 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.59
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4