N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 748268
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: C1(CC1)(C(=O)NCCCn1nc(nc1C)C)c1c(F)cccc1
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c1-12-20-13(2)22(21-12)11-5-10-19-16(23)17(8-9-17)14-6-3-4-7-15(14)18/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,23)
• InChIKey: DVEYFHKMJISOCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1528487
• LogD (pH = 7.4): 2.1537898
• Log P: 2.1538017
• 摩尔折射率: 97.6712 cm^3
• 极化性: 32.426792 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6