3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl)pyridine

• ChemBase编号: 601873
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)c2cnccc2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(N1CCn2c(C1c1cccnc1)ccc2)c1cnn2c1CCCC2
• InChI: InChI=1S/C20H21N5O/c26-20(16-14-22-25-10-2-1-6-17(16)25)24-12-11-23-9-4-7-18(23)19(24)15-5-3-8-21-13-15/h3-5,7-9,13-14,19H,1-2,6,10-12H2
• InChIKey: GZKARSAPAANYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl)pyridine
• IUPAC传统名: 3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl)pyridine
• 别名: 3-[(1-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6724131
• LogD (pH = 7.4): 1.7344288
• Log P: 1.735295
• 摩尔折射率: 110.6788 cm^3
• 极化性: 37.23939 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.65
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2