1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 761907
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C20H27N5/c1-14(2)17-12-18(23-22-17)16-7-10-24(11-8-16)13-19-20-6-4-5-9-25(20)15(3)21-19/h4-6,9,12,14,16H,7-8,10-11,13H2,1-3H3,(H,22,23)
• InChIKey: YPORODIHHUXNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidine
• 别名: 1-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15702444
• LogD (pH = 7.4): 1.5480618
• Log P: 2.3496518
• 摩尔折射率: 103.0183 cm^3
• 极化性: 39.349487 Å^3
• 极化表面积: 49.22 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.71
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4