1-[1'-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 740055
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)CC)CC2)c(nn(c1)CC)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cn(nc1C)CC)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-4-17(27)26-9-6-16-18(22-13-21-16)20(26)7-10-24(11-8-20)19(28)15-12-25(5-2)23-14(15)3/h12-13H,4-11H2,1-3H3,(H,21,22)
• InChIKey: VUEOCXXWPGCQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-ethyl-3-methyl-1H-pyrazole-4-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'-(1-ethyl-3-methylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(1-ethyl-3-methyl-1H-pyrazol-4-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): -0.66636664
• LogD (pH = 7.4): -0.22377302
• Log P: -0.21167697
• 摩尔折射率: 117.905 cm^3
• 极化性: 39.94994 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: 0.04
• LOG S: -3.35
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3