4-(2-methylpyridin-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 641438
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n1c(NC(=O)N2CCN(c3cc(ncc3)C)CC2)snc1c1ccccc1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N6OS/c1-14-13-16(7-8-20-14)24-9-11-25(12-10-24)19(26)22-18-21-17(23-27-18)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,22,23,26)
• InChIKey: NLVKIKPXHCWACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyridin-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-methylpyridin-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(2-methylpyridin-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.244895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0242507
• LogD (pH = 7.4): 2.24967
• Log P: 3.3021202
• 摩尔折射率: 118.2804 cm^3
• 极化性: 39.949093 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.0
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3