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

• ChemBase编号: 392551
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: CC(n1ncc(c1)C(=O)N1CCn2c(C1c1ccccn1)ccc2)C
• InChI: InChI=1S/C19H21N5O/c1-14(2)24-13-15(12-21-24)19(25)23-11-10-22-9-5-7-17(22)18(23)16-6-3-4-8-20-16/h3-9,12-14,18H,10-11H2,1-2H3
• InChIKey: UVQNPQAQPAAIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC传统名: 2-[2-(1-isopropylpyrazole-4-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• 别名: 2-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1-(2-pyridinyl)-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): 2.0437293
• LogD (pH = 7.4): 2.04915
• Log P: 2.0492196
• 摩尔折射率: 106.856 cm^3
• 极化性: 36.204376 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: 1.24
• LOG S: -1.41
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3