1-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 422043
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)Cn1ncc(c1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)Cn1ncc(c1)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-3-4-8-25-9-5-17-19(22-15-21-17)20(25)6-10-24(11-7-20)18(27)14-26-13-16(2)12-23-26/h12-13,15H,3-11,14H2,1-2H3,(H,21,22)
• InChIKey: PTVKNUYZTWIBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 5-butyl-1'-[(4-methyl-1H-pyrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4063034
• LogD (pH = 7.4): 0.16033177
• Log P: 1.0304356
• 摩尔折射率: 117.41 cm^3
• 极化性: 40.448387 Å^3
• 极化表面积: 70.05 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: 2.04
• LOG S: -3.64
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5