1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 489096
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCCn1cncn1
• InChI: InChI=1S/C20H27N7O2/c28-17(2-1-8-26-14-21-12-24-26)25-10-6-20(7-11-25)18-16(22-13-23-18)5-9-27(20)19(29)15-3-4-15/h12-15H,1-11H2,(H,22,23)
• InChIKey: CIDXZBSMOZEDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4158388
• LogD (pH = 7.4): -0.9731374
• Log P: -0.96104
• 摩尔折射率: 118.7941 cm^3
• 极化性: 40.573597 Å^3
• 极化表面积: 100.01 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.78
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5