N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 622003
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: n1c(NC(=O)N2C(c3ccc(cc3)F)CCC2)[nH]nc1C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C19H24FN5O/c20-15-10-8-13(9-11-15)16-7-4-12-25(16)19(26)22-18-21-17(23-24-18)14-5-2-1-3-6-14/h8-11,14,16H,1-7,12H2,(H2,21,22,23,24,26)
• InChIKey: QPVAMBGAEMUGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
• 别名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6673336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.64983
• LogD (pH = 7.4): 4.4716625
• Log P: 4.6526923
• 摩尔折射率: 99.5927 cm^3
• 极化性: 36.598087 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.07
• LOG S: -5.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3