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

• ChemBase编号: 858307
• 分子式: C17H22F2N6O
• 平均质量: 364.3929864
• 单一同位素质量: 364.18231579
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccn(n1)C(F)F)nc[nH]2
• InChI: InChI=1S/C17H22F2N6O/c1-2-24-7-3-12-14(21-11-20-12)17(24)5-9-23(10-6-17)15(26)13-4-8-25(22-13)16(18)19/h4,8,11,16H,2-3,5-7,9-10H2,1H3,(H,20,21)
• InChIKey: QTBAJEUSGFJIDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8588495
• LogD (pH = 7.4): 0.6024205
• Log P: 1.0421313
• 摩尔折射率: 104.0523 cm^3
• 极化性: 34.34618 Å^3
• 极化表面积: 70.05 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: -0.61
• LOG S: -2.65
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3