1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 451284
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(noc1c1cnc(N2CCN(Cc3n(ccn3)C)CC2)cc1)C1CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C19H23N7O/c1-24-7-6-20-17(24)13-25-8-10-26(11-9-25)16-5-4-15(12-21-16)19-22-18(23-27-19)14-2-3-14/h4-7,12,14H,2-3,8-11,13H2,1H3
• InChIKey: LIHQXSYKGMWFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.643743
• LogD (pH = 7.4): 2.4348817
• Log P: 2.4664178
• 摩尔折射率: 114.2257 cm^3
• 极化性: 38.855423 Å^3
• 极化表面积: 76.11 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: 7
• 质子供体: 0
• Log P: 0.52
• LOG S: -3.55
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5