2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylacetamide

• ChemBase编号: 653151
• 分子式: C13H20N6OS2
• 平均质量: 340.4675
• 单一同位素质量: 340.11400129
• SMILES: s1c(nnc1N)SCC(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H20N6OS2/c1-9-7-10(2)19(17-9)6-4-5-18(3)11(20)8-21-13-16-15-12(14)22-13/h7H,4-6,8H2,1-3H3,(H2,14,15)
• InChIKey: XLLYFLDMDMEJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.45042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34055316
• LogD (pH = 7.4): 0.34357548
• Log P: 0.3436142
• 摩尔折射率: 103.2419 cm^3
• 极化性: 33.72052 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.57
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7