1'-(1-methyl-1H-pyrazole-5-carbonyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 621501
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC=C(C)C)CC2)n(ncc1)C
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1ccnn1C)nc[nH]2)C
• InChI: InChI=1S/C20H28N6O/c1-15(2)5-10-26-11-6-16-18(22-14-21-16)20(26)7-12-25(13-8-20)19(27)17-4-9-23-24(17)3/h4-5,9,14H,6-8,10-13H2,1-3H3,(H,21,22)
• InChIKey: RHDBQWBRLCOXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-methyl-1H-pyrazole-5-carbonyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-1'-(2-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-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: 12.955195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1039753
• LogD (pH = 7.4): 0.30293122
• Log P: 0.65396196
• 摩尔折射率: 118.6625 cm^3
• 极化性: 39.995308 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: -0.01
• LOG S: -3.19
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3