1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 731528
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CCn1nccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CCn1cccn1)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-2-9-24-11-4-16-18(21-15-20-16)19(24)6-13-23(14-7-19)17(26)5-12-25-10-3-8-22-25/h3,8,10,15H,2,4-7,9,11-14H2,1H3,(H,20,21)
• InChIKey: SVUKLLXTEKVPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 5-propyl-1'-[3-(1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9647156
• LogD (pH = 7.4): -0.4146978
• Log P: 0.3094582
• 摩尔折射率: 112.4672 cm^3
• 极化性: 38.68635 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: 1.22
• LOG S: -2.84
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5