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

• ChemBase编号: 550643
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC(C)C)CC2)n(ncc1)C
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccnn1C)nc[nH]2)C
• InChI: InChI=1S/C19H28N6O/c1-14(2)12-25-9-5-15-17(21-13-20-15)19(25)6-10-24(11-7-19)18(26)16-4-8-22-23(16)3/h4,8,13-14H,5-7,9-12H2,1-3H3,(H,20,21)
• InChIKey: IMXLSJQHVGCDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-methyl-1H-pyrazole-5-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(2-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0072155
• LogD (pH = 7.4): -0.43797132
• Log P: 0.537019
• 摩尔折射率: 113.2885 cm^3
• 极化性: 38.40014 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.91
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3