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

• ChemBase编号: 715751
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N6O2/c1-3-15-13(2)17(25-24-15)20(29)26-10-7-21(8-11-26)18-16(22-12-23-18)6-9-27(21)19(28)14-4-5-14/h12,14H,3-11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: YZRCXUVBMMVTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3-ethyl-4-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'-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-ethyl-4-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: 11.621705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06639047
• LogD (pH = 7.4): 0.50894135
• Log P: 0.5210577
• 摩尔折射率: 110.2583 cm^3
• 极化性: 41.070667 Å^3
• 极化表面积: 97.98 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: -0.13
• LOG S: -3.29
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3