5-ethyl-1'-(5-methyl-1H-indazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 356910
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1cc(C)cc3)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-3-27-9-6-17-19(23-13-22-17)21(27)7-10-26(11-8-21)20(28)18-15-12-14(2)4-5-16(15)24-25-18/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: SUVCPMATDZKREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(5-methyl-1H-indazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(5-methyl-1H-indazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(5-methyl-1H-indazol-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 10.388944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37910935
• LogD (pH = 7.4): 1.082457
• Log P: 1.5239962
• 摩尔折射率: 110.1963 cm^3
• 极化性: 42.217754 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2