1-(1'-{[5-methyl-1-(prop-2-en-1-yl)-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: 758544
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(n(nc1)CC=C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnn(c1C)CC=C)nc[nH]2
• InChI: InChI=1S/C21H30N6O/c1-4-9-27-16(3)17(13-24-27)14-25-11-7-21(8-12-25)20-18(22-15-23-20)6-10-26(21)19(28)5-2/h4,13,15H,1,5-12,14H2,2-3H3,(H,22,23)
• InChIKey: OGSNASGEKNSYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[5-methyl-1-(prop-2-en-1-yl)-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'-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: 1'-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8010999
• LogD (pH = 7.4): 0.17445573
• Log P: 0.8743604
• 摩尔折射率: 122.5482 cm^3
• 极化性: 42.117 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.65
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5