4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine

• ChemBase编号: 638831
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(nc(cc1N1CCC(Cc3nc(no3)C)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C19H26N6O/c1-12(2)16-11-19(25-17(21-16)9-13(3)22-25)24-7-5-15(6-8-24)10-18-20-14(4)23-26-18/h9,11-12,15H,5-8,10H2,1-4H3
• InChIKey: ZLJLISAMTBPMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine
• IUPAC传统名: 1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 5-isopropyl-2-methyl-7-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4588299
• LogD (pH = 7.4): 3.4591932
• Log P: 3.459198
• 摩尔折射率: 111.8924 cm^3
• 极化性: 37.454865 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.98
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4