3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one

• ChemBase编号: 794059
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c12n(cnc2)CCN(C(=O)CCc2[nH]c(cc2)c2ccc(cc2)Cl)C1
• Canonical SMILES: Clc1ccc(cc1)c1ccc([nH]1)CCC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H19ClN4O/c20-15-3-1-14(2-4-15)18-7-5-16(22-18)6-8-19(25)23-9-10-24-13-21-11-17(24)12-23/h1-5,7,11,13,22H,6,8-10,12H2
• InChIKey: ADEHZSYMWXWART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one
• IUPAC传统名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one
• 别名: 7-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.191332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8162521
• LogD (pH = 7.4): 2.257562
• Log P: 2.2893765
• 摩尔折射率: 98.5636 cm^3
• 极化性: 38.763077 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4