N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 351368
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCC(N2CCCC2)c2ccc(cc2)F)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H21FN6O/c21-15-9-7-14(8-10-15)18(27-11-3-4-12-27)13-22-20(28)17-6-2-1-5-16(17)19-23-25-26-24-19/h1-2,5-10,18H,3-4,11-13H2,(H,22,28)(H,23,24,25,26)
• InChIKey: NPEAIOKVEZCQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1196537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66228676
• LogD (pH = 7.4): 0.8298862
• Log P: 0.6807697
• 摩尔折射率: 117.4546 cm^3
• 极化性: 39.60604 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6