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

• ChemBase编号: 701010
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: Cc1nc2n(c1CN1CCC(CC1)c1n[nH]cc1C)cccc2
• InChI: InChI=1S/C18H23N5/c1-13-11-19-21-18(13)15-6-9-22(10-7-15)12-16-14(2)20-17-5-3-4-8-23(16)17/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3,(H,19,21)
• InChIKey: OHVKLNODBLAQPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.384714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0225078
• LogD (pH = 7.4): 0.91219556
• Log P: 1.9709952
• 摩尔折射率: 94.0644 cm^3
• 极化性: 34.983585 Å^3
• 极化表面积: 49.22 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.15
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 3