1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 369549
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)Cn1nccc1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)Cn1cccn1)nc[nH]2)C
• InChI: InChI=1S/C20H28N6O/c1-16(2)4-10-25-11-5-17-19(22-15-21-17)20(25)6-12-24(13-7-20)18(27)14-26-9-3-8-23-26/h3-4,8-9,15H,5-7,10-14H2,1-2H3,(H,21,22)
• InChIKey: NVPKDAXNCUNRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-(1H-pyrazol-1-ylacetyl)-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): -1.2132343
• LogD (pH = 7.4): 0.19783136
• Log P: 0.5543612
• 摩尔折射率: 117.6134 cm^3
• 极化性: 40.28251 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.28
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4