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

• ChemBase编号: 771235
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cn1c(cc(n1)C)N)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1nc(cc1N)C)nc[nH]2
• InChI: InChI=1S/C19H27N7O2/c1-3-16(27)25-7-4-14-18(22-12-21-14)19(25)5-8-24(9-6-19)17(28)11-26-15(20)10-13(2)23-26/h10,12H,3-9,11,20H2,1-2H3,(H,21,22)
• InChIKey: JOXDKWCYIACJGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9651228
• LogD (pH = 7.4): -1.5001091
• Log P: -1.4877194
• 摩尔折射率: 115.9385 cm^3
• 极化性: 39.548805 Å^3
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.24
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 3