N-{1-[3-(carbamoylmethyl)-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]butyl}acetamide

• ChemBase编号: 703468
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccc(F)cc1)C(NC(=O)C)CCC
• Canonical SMILES: CCCC(c1nc(nn1Cc1ccc(cc1)F)CC(=O)N)NC(=O)C
• InChI: InChI=1S/C17H22FN5O2/c1-3-4-14(20-11(2)24)17-21-16(9-15(19)25)22-23(17)10-12-5-7-13(18)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3,(H2,19,25)(H,20,24)
• InChIKey: ZMPVQHPJFUPNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(carbamoylmethyl)-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]butyl}acetamide
• IUPAC传统名: N-{1-[5-(carbamoylmethyl)-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl}acetamide
• 别名: 2-[5-[1-(acetylamino)butyl]-1-(4-fluorobenzyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.313118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7123047
• LogD (pH = 7.4): 1.7123092
• Log P: 1.7123142
• 摩尔折射率: 102.6183 cm^3
• 极化性: 34.487377 Å^3
• 极化表面积: 102.9 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: 2
• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 8