1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 441758
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCC3)nc[nH]2
• InChI: InChI=1S/C19H26N6O/c1-2-25-9-6-15-17(21-12-20-15)19(25)7-10-24(11-8-19)18(26)16-13-4-3-5-14(13)22-23-16/h12H,2-11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: LJYTUJQHHLVGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.913295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1413499
• LogD (pH = 7.4): 0.32122648
• Log P: 0.76347613
• 摩尔折射率: 101.7401 cm^3
• 极化性: 37.604683 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: 0.16
• LOG S: -3.23
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2