2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 725105
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12n(c(CC(=O)N3C(Cn4nccc4)CCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H21N5O/c1-14-5-2-10-23-16(12-19-18(14)23)11-17(24)22-9-3-6-15(22)13-21-8-4-7-20-21/h2,4-5,7-8,10,12,15H,3,6,9,11,13H2,1H3
• InChIKey: MXUMKSFJEVKJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: 8-methyl-3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37187093
• LogD (pH = 7.4): 1.1149774
• Log P: 1.1662753
• 摩尔折射率: 103.9819 cm^3
• 极化性: 34.82248 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.74
• LOG S: -3.9
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4