1-[1'-(1-ethyl-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: 525308
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1n(ncc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccnn1CC)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-16(26)24-10-6-14-17(21-13-20-14)19(24)7-11-23(12-8-19)18(27)15-5-9-22-25(15)4-2/h5,9,13H,3-4,6-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: PLEKWDSXMQQINS-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8776149
• LogD (pH = 7.4): -0.43514055
• Log P: -0.42304602
• 摩尔折射率: 113.191 cm^3
• 极化性: 38.195255 Å^3
• 极化表面积: 87.12 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: 1
• Log P: -1.04
• LOG S: -2.32
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3