1-(furan-2-ylmethyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine

• ChemBase编号: 667004
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2n(C3CCN(Cc4occc4)CC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H24N6O/c1-2-17(26-11-1)14-23-7-3-15(4-8-23)24-9-6-21-19(24)18-12-16-13-20-5-10-25(16)22-18/h1-2,6,9,11-12,15,20H,3-5,7-8,10,13-14H2
• InChIKey: SPANCCRAUZKFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)piperidine
• 别名: 2-{1-[1-(2-furylmethyl)-4-piperidinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.198224
• LogD (pH = 7.4): -0.67781603
• Log P: 1.0352834
• 摩尔折射率: 121.1536 cm^3
• 极化性: 38.687973 Å^3
• 极化表面积: 64.05 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: 1
• Log P: -0.42
• LOG S: -1.71
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 4