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

• ChemBase编号: 660123
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(c(cn1)C)NC(=O)Cc1n2c(nc1C)cccc2)C(C1CC1)C
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H23N5O/c1-12-11-20-24(14(3)15-7-8-15)19(12)22-18(25)10-16-13(2)21-17-6-4-5-9-23(16)17/h4-6,9,11,14-15H,7-8,10H2,1-3H3,(H,22,25)
• InChIKey: LOPNXPQDSJEBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.955881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3901508
• LogD (pH = 7.4): 2.0849035
• Log P: 2.1106956
• 摩尔折射率: 109.549 cm^3
• 极化性: 36.497997 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.86
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5