5-(2-methylpropyl)-1'-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 545548
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(c(n(nc1C)C)C)CN1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1c(C)nn(c1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H34N6/c1-15(2)12-27-9-6-19-20(23-14-22-19)21(27)7-10-26(11-8-21)13-18-16(3)24-25(5)17(18)4/h14-15H,6-13H2,1-5H3,(H,22,23)
• InChIKey: LCWCOIOYTDYXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-[(trimethylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(1,3,5-trimethyl-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: 12.955422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1147006
• LogD (pH = 7.4): 0.56670743
• Log P: 1.5913538
• 摩尔折射率: 122.8231 cm^3
• 极化性: 42.441143 Å^3
• 极化表面积: 52.98 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: 1.74
• LOG S: -2.38
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4