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

• ChemBase编号: 681840
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCn1nccc1C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCn1nccc1C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-3-17(27)25-10-5-16-19(22-14-21-16)20(25)7-12-24(13-8-20)18(28)6-11-26-15(2)4-9-23-26/h4,9,14H,3,5-8,10-13H2,1-2H3,(H,21,22)
• InChIKey: HTCPVEMVAUWQFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8978202
• LogD (pH = 7.4): -0.45497984
• Log P: -0.44288063
• 摩尔折射率: 117.2424 cm^3
• 极化性: 40.234562 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.59
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4