7-[4-(1H-pyrrol-1-ylmethyl)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 465794
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n2c(nc1)CN(C(=O)c1ccc(Cn3cccc3)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)c1ccc(cc1)Cn1cccc1
• InChI: InChI=1S/C19H19N5O2/c20-18(25)16-11-21-17-13-23(9-10-24(16)17)19(26)15-5-3-14(4-6-15)12-22-7-1-2-8-22/h1-8,11H,9-10,12-13H2,(H2,20,25)
• InChIKey: KXJVMTWGOVZFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(1H-pyrrol-1-ylmethyl)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[4-(pyrrol-1-ylmethyl)benzoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[4-(1H-pyrrol-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77271265
• LogD (pH = 7.4): 0.80086046
• Log P: 0.80123365
• 摩尔折射率: 97.9759 cm^3
• 极化性: 36.281116 Å^3
• 极化表面积: 86.15 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.68
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 4