7-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 630655
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(n[nH]1)c1ccncc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H15N7O2/c17-15(24)13-8-19-14-9-22(5-6-23(13)14)16(25)12-7-11(20-21-12)10-1-3-18-4-2-10/h1-4,7-8H,5-6,9H2,(H2,17,24)(H,20,21)
• InChIKey: BWKKPOMIMHBJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3008175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2246993
• LogD (pH = 7.4): -1.1929876
• Log P: -1.1872113
• 摩尔折射率: 89.88 cm^3
• 极化性: 34.10409 Å^3
• 极化表面积: 122.79 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: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.69
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 3