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

• ChemBase编号: 676099
• 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)CCN2CCCC)CC1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1c(C)nn(c1C)C)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-5-6-10-27-11-7-19-20(23-15-22-19)21(27)8-12-26(13-9-21)14-18-16(2)24-25(4)17(18)3/h15H,5-14H2,1-4H3,(H,22,23)
• InChIKey: FVPXKEWQHGQQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-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-butyl-1'-[(trimethylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-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: 12.955426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.05117
• LogD (pH = 7.4): 0.6412672
• Log P: 1.6709496
• 摩尔折射率: 122.9525 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.54
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5