1-[1'-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 553999
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1C)CC)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-4-14-13(3)17(24-23-14)19(28)25-10-7-20(8-11-25)18-15(21-12-22-18)6-9-26(20)16(27)5-2/h12H,4-11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: PKSURFURXUJETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.34
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.012871336
• LogD (pH = 7.4): 0.4296809
• Log P: 0.44179738
• 摩尔折射率: 107.486 cm^3
• 极化性: 39.954857 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.621705
• 质子受体: 4