1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 848947
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CCc1c(n(nc1C)C)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CCc1c(C)nn(c1C)C)nc[nH]2
• InChI: InChI=1S/C21H32N6O/c1-5-27-11-8-18-20(23-14-22-18)21(27)9-12-26(13-10-21)19(28)7-6-17-15(2)24-25(4)16(17)3/h14H,5-13H2,1-4H3,(H,22,23)
• InChIKey: OMTWTDDBAZBKAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5070301
• LogD (pH = 7.4): -0.0153803425
• Log P: 0.48518822
• 摩尔折射率: 122.809 cm^3
• 极化性: 42.126324 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: 1.52
• LOG S: -3.3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4