N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 703215
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12n(c(CC(=O)N(C3CC3)Cc3cn(nc3)C)cn1)cccc2C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H21N5O/c1-13-4-3-7-22-16(10-19-18(13)22)8-17(24)23(15-5-6-15)12-14-9-20-21(2)11-14/h3-4,7,9-11,15H,5-6,8,12H2,1-2H3
• InChIKey: XKKZGYLYEKDWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29467544
• LogD (pH = 7.4): 1.0377303
• Log P: 1.0890274
• 摩尔折射率: 104.5055 cm^3
• 极化性: 34.739372 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 0.68
• LOG S: -2.14
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5