2-(4-{5-butyl-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: 363769
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1c(nn(c1)CCO)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cn(nc1C)CCO)nc[nH]2
• InChI: InChI=1S/C21H34N6O/c1-3-4-8-26-9-5-19-20(23-16-22-19)21(26)6-10-25(11-7-21)14-18-15-27(12-13-28)24-17(18)2/h15-16,28H,3-14H2,1-2H3,(H,22,23)
• InChIKey: UDQBXENWRSIQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-butyl-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-butyl-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-butyl-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: 12.95387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9204743
• LogD (pH = 7.4): -0.23053737
• Log P: 0.78128624
• 摩尔折射率: 124.0951 cm^3
• 极化性: 43.136955 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.73
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7