7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 334927
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(Cn3nccc3)ccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H18N6O2/c19-17(25)15-10-20-16-12-22(7-8-24(15)16)18(26)14-4-1-3-13(9-14)11-23-6-2-5-21-23/h1-6,9-10H,7-8,11-12H2,(H2,19,25)
• InChIKey: HDRRLOALSNGIGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10311072
• LogD (pH = 7.4): -0.07484118
• Log P: -0.0744665
• 摩尔折射率: 107.2238 cm^3
• 极化性: 35.406513 Å^3
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.18
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4