N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 719495
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(nc(c(c1C)CC(=O)NC(c1sc(nn1)N)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C17H20N6OS/c1-10-14(12(3)23(22-10)13-7-5-4-6-8-13)9-15(24)19-11(2)16-20-21-17(18)25-16/h4-8,11H,9H2,1-3H3,(H2,18,21)(H,19,24)
• InChIKey: LZNSKGZYEHLSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.673349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4403474
• LogD (pH = 7.4): 1.441238
• Log P: 1.4412515
• 摩尔折射率: 100.1258 cm^3
• 极化性: 37.157227 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.13
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5