1-[5-(2-methylpropyl)-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: 690132
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)CCn1nccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)CCn1cccn1)nc[nH]2)C
• InChI: InChI=1S/C20H30N6O/c1-16(2)14-25-10-4-17-19(22-15-21-17)20(25)6-12-24(13-7-20)18(27)5-11-26-9-3-8-23-26/h3,8-9,15-16H,4-7,10-14H2,1-2H3,(H,21,22)
• InChIKey: APVLBQMXFUQXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8796391
• LogD (pH = 7.4): -0.31030583
• Log P: 0.674431
• 摩尔折射率: 116.9388 cm^3
• 极化性: 40.525715 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: 1.57
• LOG S: -3.24
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5