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

• ChemBase编号: 526122
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1n(ncc1Cl)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1c(Cl)cnn1C)nc[nH]2
• InChI: InChI=1S/C17H21ClN6O2/c1-11(25)24-6-3-13-15(20-10-19-13)17(24)4-7-23(8-5-17)16(26)14-12(18)9-21-22(14)2/h9-10H,3-8H2,1-2H3,(H,19,20)
• InChIKey: JKEVSIKHADPICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(4-chloro-2-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): -1.3309038
• LogD (pH = 7.4): -0.8884396
• Log P: -0.87634516
• 摩尔折射率: 108.6203 cm^3
• 极化性: 36.50213 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.71
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 1