5-acetyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 615373
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H20N6O2S/c1-9(2)14-13(24-19-17-14)7-16-15(23)12-6-11-8-20(10(3)22)4-5-21(11)18-12/h6,9H,4-5,7-8H2,1-3H3,(H,16,23)
• InChIKey: MXNRVAVNIXCFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.757412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5985806
• LogD (pH = 7.4): 0.5985821
• Log P: 0.59858227
• 摩尔折射率: 101.7745 cm^3
• 极化性: 33.600327 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.38
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4