1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 618854
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CCCn1nccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CCCn1cccn1)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-2-10-25-13-6-17-19(22-16-21-17)20(25)7-14-24(15-8-20)18(27)5-3-11-26-12-4-9-23-26/h4,9,12,16H,2-3,5-8,10-11,13-15H2,1H3,(H,21,22)
• InChIKey: OTVXONIRYHMZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(pyrazol-1-yl)butan-1-one
• 别名: 5-propyl-1'-[4-(1H-pyrazol-1-yl)butanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6760558
• LogD (pH = 7.4): -0.12603661
• Log P: 0.59811944
• 摩尔折射率: 117.2222 cm^3
• 极化性: 40.525738 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6