3-[2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine

• ChemBase编号: 586213
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)c2cnccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCn2c(C1c1cccnc1)ccc2
• InChI: InChI=1S/C20H23N5O/c1-3-9-25-15(2)17(14-22-25)20(26)24-12-11-23-10-5-7-18(23)19(24)16-6-4-8-21-13-16/h4-8,10,13-14,19H,3,9,11-12H2,1-2H3
• InChIKey: RJTSCFDSDUKEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• IUPAC传统名: 3-[2-(5-methyl-1-propylpyrazole-4-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• 别名: 2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-pyridin-3-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0581794
• LogD (pH = 7.4): 2.1202009
• Log P: 2.1210673
• 摩尔折射率: 112.558 cm^3
• 极化性: 37.96596 Å^3
• 极化表面积: 55.95 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: 2.01
• LOG S: -2.17
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4