1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 463908
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6O2/c1-13-20-17(22-26-13)10-14-4-7-23(8-5-14)18(25)3-2-15-11-16-12-19-6-9-24(16)21-15/h11,14,19H,2-10,12H2,1H3
• InChIKey: BRPYMQLGIWHROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}-3-oxopropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9532524
• LogD (pH = 7.4): -0.27135086
• Log P: 0.16727236
• 摩尔折射率: 109.2708 cm^3
• 极化性: 36.863865 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.58
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5