N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 549307
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: s1c(nnc1CCNC(=O)CCC(=O)Nc1c(C(C)C)cccc1)N
• Canonical SMILES: O=C(CCC(=O)Nc1ccccc1C(C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)12-5-3-4-6-13(12)20-15(24)8-7-14(23)19-10-9-16-21-22-17(18)25-16/h3-6,11H,7-10H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)
• InChIKey: ZZPLWROATUQXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2-isopropylphenyl)succinamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2-isopropylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 13.86524
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3625802
• LogD (pH = 7.4): 1.3625838
• Log P: 1.362584
• 摩尔折射率: 100.8679 cm^3
• 极化性: 36.916298 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.15
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 8