5-butyl-1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 663551
• 分子式: C22H36N6
• 平均质量: 384.56144
• 单一同位素质量: 384.30014518
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1c(nn(c1)CCC)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cn(nc1C)CCC)nc[nH]2
• InChI: InChI=1S/C22H36N6/c1-4-6-11-27-12-7-20-21(24-17-23-20)22(27)8-13-26(14-9-22)15-19-16-28(10-5-2)25-18(19)3/h16-17H,4-15H2,1-3H3,(H,23,24)
• InChIKey: DRASIYPMSDVCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-[(3-methyl-1-propyl-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'-[(3-methyl-1-propylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(3-methyl-1-propyl-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: 12.955425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3512175
• LogD (pH = 7.4): 1.3387566
• Log P: 2.3507185
• 摩尔折射率: 127.0754 cm^3
• 极化性: 44.363937 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.16
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7