1-[1'-(1-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: 848789
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cn(nc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1)C)nc[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-3-15(25)24-7-4-14-16(20-12-19-14)18(24)5-8-23(9-6-18)17(26)13-10-21-22(2)11-13/h10-12H,3-9H2,1-2H3,(H,19,20)
• InChIKey: KXDQVHDWYPPTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-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-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-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): -1.1544237
• LogD (pH = 7.4): -0.71194965
• Log P: -0.6998551
• 摩尔折射率: 108.5649 cm^3
• 极化性: 36.361023 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2