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

• ChemBase编号: 861409
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCCC3)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-2-26-10-7-16-18(22-13-21-16)20(26)8-11-25(12-9-20)19(27)17-14-5-3-4-6-15(14)23-24-17/h13H,2-12H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PJERPJSQGISTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.914593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6967981
• LogD (pH = 7.4): 0.765784
• Log P: 1.2080448
• 摩尔折射率: 106.3411 cm^3
• 极化性: 39.442005 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.5
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2