N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 479980
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H19N5O/c1-11-15(22-8-3-2-7-16(22)19-11)9-17(23)18-10-14-12-5-4-6-13(12)20-21-14/h2-3,7-8H,4-6,9-10H2,1H3,(H,18,23)(H,20,21)
• InChIKey: RUCJNSXUPJVZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.894772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.026627468
• LogD (pH = 7.4): 0.7215107
• Log P: 0.74731064
• 摩尔折射率: 89.1224 cm^3
• 极化性: 32.82704 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.17
• LOG S: -2.46
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4