2-(4-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 546551
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1c(nn(c1)CCO)C)CC2
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(CC1)N(CC)CCc1c2nc[nH]1)C
• InChI: InChI=1S/C19H30N6O/c1-3-24-7-4-17-18(21-14-20-17)19(24)5-8-23(9-6-19)12-16-13-25(10-11-26)22-15(16)2/h13-14,26H,3-12H2,1-2H3,(H,20,21)
• InChIKey: ATDRPIKIOHFAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-{4-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.953874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9586756
• LogD (pH = 7.4): -1.2245135
• Log P: -0.18580483
• 摩尔折射率: 114.9701 cm^3
• 极化性: 39.455757 Å^3
• 极化表面积: 73.21 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: 2
• Log P: -0.22
• LOG S: -1.93
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5