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

• ChemBase编号: 457608
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: N1(C(=O)c2cc(n[nH]2)c2oc(cc2)C)C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCn2c(C1c1ccccn1)ccc2
• InChI: InChI=1S/C21H19N5O2/c1-14-7-8-19(28-14)16-13-17(24-23-16)21(27)26-12-11-25-10-4-6-18(25)20(26)15-5-2-3-9-22-15/h2-10,13,20H,11-12H2,1H3,(H,23,24)
• InChIKey: OLLUZDRZPXUZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(5-methylfuran-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-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• 别名: 2-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-1-(2-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 8.648952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3592653
• LogD (pH = 7.4): 2.3417578
• Log P: 2.3650453
• 摩尔折射率: 104.6549 cm^3
• 极化性: 40.35172 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.96
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3