1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 687140
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCC3)nc[nH]2)C
• InChI: InChI=1S/C21H30N6O/c1-14(2)12-27-9-6-17-19(23-13-22-17)21(27)7-10-26(11-8-21)20(28)18-15-4-3-5-16(15)24-25-18/h13-14H,3-12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: FFQZHKMVHFXHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.913296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8212411
• LogD (pH = 7.4): 0.74667746
• Log P: 1.6509714
• 摩尔折射率: 110.7357 cm^3
• 极化性: 41.280045 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.88
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3