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

• ChemBase编号: 618121
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1c1cc(F)ccc1)C(c1ccccc1)O
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1C1(CC1)C(=O)N)C(c1ccccc1)O
• InChI: InChI=1S/C19H17FN4O2/c20-13-7-4-8-14(11-13)24-18(19(9-10-19)17(21)26)22-16(23-24)15(25)12-5-2-1-3-6-12/h1-8,11,15,25H,9-10H2,(H2,21,26)
• InChIKey: RJBWGCXMVCUDKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.366735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9864955
• LogD (pH = 7.4): 2.9864922
• Log P: 2.9864967
• 摩尔折射率: 94.375 cm^3
• 极化性: 36.086838 Å^3
• 极化表面积: 94.03 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.12
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5