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

• ChemBase编号: 663768
• 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)n(ncc1)CC
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccnn1CC)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-3-5-11-25-12-7-16-18(22-15-21-16)20(25)8-13-24(14-9-20)19(27)17-6-10-23-26(17)4-2/h6,10,15H,3-5,7-9,11-14H2,1-2H3,(H,21,22)
• InChIKey: MNGBHYFMILAHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(1-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'-(2-ethylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(1-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: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.452701
• LogD (pH = 7.4): 0.113238625
• Log P: 0.9734228
• 摩尔折射率: 118.1665 cm^3
• 极化性: 40.238518 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.48
• LOG S: -2.31
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5