2-methyl-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: 674783
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)C(Cn1nccc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)C(Cn1cccn1)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)13-26-10-5-18-19(23-15-22-18)21(26)6-11-25(12-7-21)20(28)17(3)14-27-9-4-8-24-27/h4,8-9,15-17H,5-7,10-14H2,1-3H3,(H,22,23)
• InChIKey: YLLFTTVRTLELFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-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: 2-methyl-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'-[2-methyl-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): -1.3366522
• LogD (pH = 7.4): 0.23268056
• Log P: 1.2174174
• 摩尔折射率: 121.5133 cm^3
• 极化性: 42.365654 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: 1.92
• LOG S: -3.64
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5