1'-(1-ethyl-1H-pyrazole-5-carbonyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 479475
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC=C(C)C)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H30N6O/c1-4-27-18(5-10-24-27)20(28)25-13-8-21(9-14-25)19-17(22-15-23-19)7-12-26(21)11-6-16(2)3/h5-6,10,15H,4,7-9,11-14H2,1-3H3,(H,22,23)
• InChIKey: QHHQRGUSWLSKNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74647605
• LogD (pH = 7.4): 0.66013414
• Log P: 1.0107698
• 摩尔折射率: 123.4111 cm^3
• 极化性: 41.834778 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.44
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4