1-[1-(2,5-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 676559
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: c1(C2(CC2)C(=O)N)n(nc(n1)CC(C)C)c1cc(ccc1F)F
• Canonical SMILES: CC(Cc1nn(c(n1)C1(CC1)C(=O)N)c1cc(F)ccc1F)C
• InChI: InChI=1S/C16H18F2N4O/c1-9(2)7-13-20-15(16(5-6-16)14(19)23)22(21-13)12-8-10(17)3-4-11(12)18/h3-4,8-9H,5-7H2,1-2H3,(H2,19,23)
• InChIKey: MURWXCYFGDTPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(2,5-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(2,5-difluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.502984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4124916
• LogD (pH = 7.4): 3.4125035
• Log P: 3.4125037
• 摩尔折射率: 82.3078 cm^3
• 极化性: 31.06044 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.57
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5