1-[1'-(3-cyclopropyl-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: 721726
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cc(n[nH]1)C1CC1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C1CC1)nc[nH]2
• InChI: InChI=1S/C19H24N6O2/c1-12(26)25-7-4-14-17(21-11-20-14)19(25)5-8-24(9-6-19)18(27)16-10-15(22-23-16)13-2-3-13/h10-11,13H,2-9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: CREMEACDLQNUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-cyclopropyl-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'-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(3-cyclopropyl-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: 9.686556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1475734
• LogD (pH = 7.4): -0.7071751
• Log P: -0.69289947
• 摩尔折射率: 100.5902 cm^3
• 极化性: 37.478397 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -0.9
• LOG S: -2.43
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2