1-(1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 735718
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(o1)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C20H24N6O2/c1-14(27)26-9-5-17-19(22-13-21-17)20(26)6-10-25(11-7-20)12-15-2-3-18(28-15)16-4-8-23-24-16/h2-4,8,13H,5-7,9-12H2,1H3,(H,21,22)(H,23,24)
• InChIKey: HAIQZIZFMLFXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-(1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-acetyl-1'-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.293528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.740338
• LogD (pH = 7.4): -0.74683905
• Log P: 0.13266079
• 摩尔折射率: 105.4255 cm^3
• 极化性: 41.059418 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.57
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3