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

• ChemBase编号: 722993
• 分子式: C22H36N6
• 平均质量: 384.56144
• 单一同位素质量: 384.30014518
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C22H36N6/c1-6-28-18(5)19(17(4)25-28)14-26-11-8-22(9-12-26)21-20(23-15-24-21)7-10-27(22)13-16(2)3/h15-16H,6-14H2,1-5H3,(H,23,24)
• InChIKey: VTGFVRYELFQIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-3,5-dimethyl-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'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-isobutyl-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): -1.7310421
• LogD (pH = 7.4): 0.9502335
• Log P: 1.9481617
• 摩尔折射率: 127.5717 cm^3
• 极化性: 44.284264 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: 2.27
• LOG S: -2.93
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5