N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 462999
• 分子式: C15H17FN4OS
• 平均质量: 320.3850832
• 单一同位素质量: 320.1107104
• SMILES: C1(CC1)(C(=O)NCCCc1sc(nn1)N)c1c(F)cccc1
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C15H17FN4OS/c16-11-5-2-1-4-10(11)15(7-8-15)13(21)18-9-3-6-12-19-20-14(17)22-12/h1-2,4-5H,3,6-9H2,(H2,17,20)(H,18,21)
• InChIKey: MHYPOFQZLHGQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.7132225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7593838
• LogD (pH = 7.4): 1.7593876
• Log P: 1.7593879
• 摩尔折射率: 84.4731 cm^3
• 极化性: 31.081934 Å^3
• 极化表面积: 80.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.31
• 极化表面积: 80.9 Å^2