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

• ChemBase编号: 616964
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H28N6O2/c1-3-27-17(12-14(2)24-27)20(29)25-10-7-21(8-11-25)18-16(22-13-23-18)6-9-26(21)19(28)15-4-5-15/h12-13,15H,3-11H2,1-2H3,(H,22,23)
• InChIKey: GSIHIBLEZBSZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2-ethyl-5-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66708153
• LogD (pH = 7.4): -0.22451115
• Log P: -0.21241547
• 摩尔折射率: 120.5548 cm^3
• 极化性: 41.06718 Å^3
• 极化表面积: 87.12 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: 1
• Log P: -0.74
• LOG S: -2.77
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3