N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 560764
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCC(c2c(F)cccc2)N2CCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H22FN5O/c22-18-10-4-3-9-17(18)19(27-11-5-6-12-27)13-23-21(28)16-8-2-1-7-15(16)20-24-14-25-26-20/h1-4,7-10,14,19H,5-6,11-13H2,(H,23,28)(H,24,25,26)
• InChIKey: QSIDBWWSGMIIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.853773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2082548
• LogD (pH = 7.4): 2.866722
• Log P: 3.0856416
• 摩尔折射率: 118.365 cm^3
• 极化性: 40.456253 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6