N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 544148
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: n1c(NC(=O)N2Cc3n(ccc3)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)ccc2)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C16H15N5OS/c22-16(21-10-9-20-8-4-7-13(20)11-21)18-15-17-14(19-23-15)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,17,18,19,22)
• InChIKey: ALTNWFJNDWMMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.206051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.441881
• LogD (pH = 7.4): 3.4412355
• Log P: 3.4418902
• 摩尔折射率: 101.4738 cm^3
• 极化性: 33.80952 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2