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

• ChemBase编号: 359948
• 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)c2ncccc2)n(nc(c1)C(C)C)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCn2c(C1c1ccccn1)ccc2)C
• InChI: InChI=1S/C20H23N5O/c1-14(2)16-13-18(23(3)22-16)20(26)25-12-11-24-10-6-8-17(24)19(25)15-7-4-5-9-21-15/h4-10,13-14,19H,11-12H2,1-3H3
• InChIKey: OLKRXRSCQNCFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC传统名: 2-[2-(5-isopropyl-2-methylpyrazole-3-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• 别名: 2-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-pyridin-2-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): 2.56518
• LogD (pH = 7.4): 2.5706596
• Log P: 2.57073
• 摩尔折射率: 111.359 cm^3
• 极化性: 37.966175 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.06
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3