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

• ChemBase编号: 393527
• 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)C)CCN(C(=O)CCc1cn(nc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCc1cnn(c1)C
• InChI: InChI=1S/C19H26N6O2/c1-14(26)25-8-5-16-18(21-13-20-16)19(25)6-9-24(10-7-19)17(27)4-3-15-11-22-23(2)12-15/h11-13H,3-10H2,1-2H3,(H,20,21)
• InChIKey: SNRYAOSFFMOODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4303169
• LogD (pH = 7.4): -0.9877526
• Log P: -0.97565687
• 摩尔折射率: 112.5904 cm^3
• 极化性: 38.39686 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: -0.38
• LOG S: -2.89
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3