N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 571798
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: s1c(NC(=O)N2CCN(c3c(cncc3)C)CC2)nnc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(s1)NC(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H22N6OS/c1-14-3-5-16(6-4-14)18-23-24-19(28-18)22-20(27)26-11-9-25(10-12-26)17-7-8-21-13-15(17)2/h3-8,13H,9-12H2,1-2H3,(H,22,24,27)
• InChIKey: LNLMTBNFGXUAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.304645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3717878
• LogD (pH = 7.4): 2.4328547
• Log P: 3.132194
• 摩尔折射率: 123.7713 cm^3
• 极化性: 41.711617 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: 2.73
• LOG S: -4.41
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3