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

• ChemBase编号: 592018
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cn1ncc(c1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)Cn1ncc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)11-25-7-4-17-19(22-14-21-17)20(25)5-8-24(9-6-20)18(27)13-26-12-16(3)10-23-26/h10,12,14-15H,4-9,11,13H2,1-3H3,(H,21,22)
• InChIKey: BCTNAFMUADPLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC传统名: 1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 5-isobutyl-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: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6031978
• LogD (pH = 7.4): -0.03389621
• Log P: 0.9508397
• 摩尔折射率: 117.2806 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.49
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4