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

• ChemBase编号: 843121
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(n[nH]c1)CCC)CC2
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N6O2/c1-2-3-16-15(12-24-25-16)20(29)26-10-7-21(8-11-26)18-17(22-13-23-18)6-9-27(21)19(28)14-4-5-14/h12-14H,2-11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: NDZCMQQXQOZBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3-propyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(3-propyl-1H-pyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 11.418368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0775005
• LogD (pH = 7.4): 0.52007127
• Log P: 0.5322039
• 摩尔折射率: 109.9406 cm^3
• 极化性: 41.143864 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.57
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4