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

• ChemBase编号: 489688
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(nn(c1)CCO)C)CC2
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC)C
• InChI: InChI=1S/C20H30N6O2/c1-3-18(28)26-7-4-17-19(22-14-21-17)20(26)5-8-24(9-6-20)12-16-13-25(10-11-27)23-15(16)2/h13-14,27H,3-12H2,1-2H3,(H,21,22)
• InChIKey: KKGSYNPHSWNYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-(1'-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: 2-{3-methyl-4-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.349609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2432082
• LogD (pH = 7.4): -1.2738523
• Log P: -0.6151826
• 摩尔折射率: 119.1196 cm^3
• 极化性: 41.07544 Å^3
• 极化表面积: 90.28 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: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.75
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5