N-cyclopropyl-3-[5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 398651
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC3CC3)CC2)c(nns1)C
• Canonical SMILES: O=C(NC1CC1)CCc1cc2n(n1)CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C16H20N6O2S/c1-10-15(25-20-18-10)16(24)21-6-7-22-13(9-21)8-12(19-22)4-5-14(23)17-11-2-3-11/h8,11H,2-7,9H2,1H3,(H,17,23)
• InChIKey: PXMIVUDQEZGHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-{5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.009322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13692236
• LogD (pH = 7.4): -0.1368749
• Log P: -0.13687429
• 摩尔折射率: 104.4428 cm^3
• 极化性: 34.725605 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.62
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5