5-cyclopropanecarbonyl-1'-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 521533
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cn(nc1)CC=C)CC2
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N6O/c1-2-8-26-14-16(12-24-26)13-25-10-6-21(7-11-25)19-18(22-15-23-19)5-9-27(21)20(28)17-3-4-17/h2,12,14-15,17H,1,3-11,13H2,(H,22,23)
• InChIKey: WNRXVPPOABPCKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-allyl-1H-pyrazol-4-yl)methyl]-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6917789
• LogD (pH = 7.4): 0.23685914
• Log P: 0.75405943
• 摩尔折射率: 120.1708 cm^3
• 极化性: 41.468845 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.41
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5