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

• ChemBase编号: 486292
• 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)c1nn(cc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccn(n1)CC)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-16(26)25-10-6-14-17(21-13-20-14)19(25)7-11-23(12-8-19)18(27)15-5-9-24(4-2)22-15/h5,9,13H,3-4,6-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: QAICHCIBLBIXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-ethyl-1H-pyrazole-3-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-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-3-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): -0.411753
• LogD (pH = 7.4): 0.030708821
• Log P: 0.04280319
• 摩尔折射率: 112.9415 cm^3
• 极化性: 38.197678 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