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

• ChemBase编号: 687536
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCC3)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-2-9-26-10-6-16-18(22-13-21-16)20(26)7-11-25(12-8-20)19(27)17-14-4-3-5-15(14)23-24-17/h13H,2-12H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GYLMWXKQIVLMDA-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-propyl-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-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-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: 12.913294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9030512
• LogD (pH = 7.4): 0.63341993
• Log P: 1.2859986
• 摩尔折射率: 106.2641 cm^3
• 极化性: 39.441986 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3