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

• ChemBase编号: 587367
• 分子式: C17H14FN5O
• 平均质量: 323.3243632
• 单一同位素质量: 323.11823831
• SMILES: c1(C2(CC2)C(=O)N)n(nc(n1)c1ncccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1C1(CC1)C(=O)N)c1ccccn1
• InChI: InChI=1S/C17H14FN5O/c18-11-5-1-2-7-13(11)23-16(17(8-9-17)15(19)24)21-14(22-23)12-6-3-4-10-20-12/h1-7,10H,8-9H2,(H2,19,24)
• InChIKey: LSBITNIMPQVMKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.131112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8850787
• LogD (pH = 7.4): 2.8850787
• Log P: 2.8850787
• 摩尔折射率: 96.5727 cm^3
• 极化性: 33.422096 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.86
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4