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

• ChemBase编号: 446242
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCCC)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)CC)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-3-5-9-26-10-6-16-18(22-14-21-16)20(26)7-11-25(12-8-20)19(27)17-13-15(4-2)23-24-17/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: KIHQHVLLTZFERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(3-ethyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(5-ethyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(3-ethyl-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: 9.795932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1060712
• LogD (pH = 7.4): 0.4585816
• Log P: 1.1959634
• 摩尔折射率: 107.4203 cm^3
• 极化性: 40.23885 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5