1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 384887
• 分子式: C22H36N6
• 平均质量: 384.56144
• 单一同位素质量: 384.30014518
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1c(nn(c1)CCC)C)CC2
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C22H36N6/c1-5-9-28-15-19(18(4)25-28)14-26-11-7-22(8-12-26)21-20(23-16-24-21)6-10-27(22)13-17(2)3/h15-17H,5-14H2,1-4H3,(H,23,24)
• InChIKey: LZRMFNVYNBINGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-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: 12.955421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4147415
• LogD (pH = 7.4): 1.2643285
• Log P: 2.2711227
• 摩尔折射率: 126.946 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.0
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6