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

• ChemBase编号: 362168
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(sc(nn1)C)NC(=O)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H18N6OS/c1-12-19-20-15(24-12)18-16(23)22-8-6-21(7-9-22)11-14-5-3-2-4-13(14)10-17/h2-5H,6-9,11H2,1H3,(H,18,20,23)
• InChIKey: ALLHICAYXPKHPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.302494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0109128
• LogD (pH = 7.4): 1.3282773
• Log P: 1.3348125
• 摩尔折射率: 95.0206 cm^3
• 极化性: 34.6574 Å^3
• 极化表面积: 85.15 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.46
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 3