5-cyclopropanecarbonyl-1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 618740
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H28N6O/c1-2-25-13-15(11-23-25)12-24-9-6-20(7-10-24)18-17(21-14-22-18)5-8-26(20)19(27)16-3-4-16/h11,13-14,16H,2-10,12H2,1H3,(H,21,22)
• InChIKey: TUPCLPWBTICZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0456672
• LogD (pH = 7.4): -0.12250237
• Log P: 0.37961757
• 摩尔折射率: 115.7567 cm^3
• 极化性: 39.79368 Å^3
• 极化表面积: 70.05 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: 1
• Log P: -0.14
• LOG S: -3.08
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4