1-{1'-[2-(4-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: 358519
• 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)Cn1ncc(c1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1ncc(c1)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-16(26)25-7-4-15-18(21-13-20-15)19(25)5-8-23(9-6-19)17(27)12-24-11-14(2)10-22-24/h10-11,13H,3-9,12H2,1-2H3,(H,20,21)
• InChIKey: QSSJAKWGWOUKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(4-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-(4-methylpyrazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(4-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.82069105
• LogD (pH = 7.4): -0.37812895
• Log P: -0.36603332
• 摩尔折射率: 112.4345 cm^3
• 极化性: 38.400764 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: 0.53
• LOG S: -2.35
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3