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

• ChemBase编号: 736954
• 分子式: C19H22F2N6O2
• 平均质量: 404.4137864
• 单一同位素质量: 404.17723041
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1nn(cc1)C(F)F)CC2
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)F
• InChI: InChI=1S/C19H22F2N6O2/c20-18(21)27-8-4-14(24-27)17(29)25-9-5-19(6-10-25)15-13(22-11-23-15)3-7-26(19)16(28)12-1-2-12/h4,8,11-12,18H,1-3,5-7,9-10H2,(H,22,23)
• InChIKey: AFCFDDAYRVCEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[1-(difluoromethyl)pyrazole-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23746008
• LogD (pH = 7.4): 0.6799196
• Log P: 0.69201386
• 摩尔折射率: 110.9741 cm^3
• 极化性: 37.142616 Å^3
• 极化表面积: 87.12 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: 1
• Log P: -1.23
• LOG S: -2.41
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3