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

• ChemBase编号: 530239
• 分子式: C19H17FN4OS
• 平均质量: 368.4278832
• 单一同位素质量: 368.1107104
• SMILES: c1(sc(nn1)N)C(NC(=O)C1(CC1)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NC(c1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C19H17FN4OS/c20-14-8-6-13(7-9-14)19(10-11-19)17(25)22-15(12-4-2-1-3-5-12)16-23-24-18(21)26-16/h1-9,15H,10-11H2,(H2,21,24)(H,22,25)
• InChIKey: NMUFMURFAKIHCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 3.1701407
• LogD (pH = 7.4): 3.170091
• Log P: 3.1701434
• 摩尔折射率: 99.3766 cm^3
• 极化性: 36.93882 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.266038
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2