N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 725019
• 分子式: C19H21FN6O2
• 平均质量: 384.4074432
• 单一同位素质量: 384.17100216
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1oc(cc1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN6O2/c20-15-5-3-14(4-6-15)17-8-7-16(28-17)11-21-19(27)13-26-18(22-23-24-26)12-25-9-1-2-10-25/h3-8H,1-2,9-13H2,(H,21,27)
• InChIKey: DZUZWXABWJGKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.4215765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26635662
• LogD (pH = 7.4): 1.1263247
• Log P: 1.1624373
• 摩尔折射率: 113.9824 cm^3
• 极化性: 39.221684 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.5
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7