N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 356216
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C20H26N8O/c29-20(15-28-19(23-24-25-28)14-26-10-4-5-11-26)22-18(17-6-2-1-3-7-17)8-12-27-13-9-21-16-27/h1-3,6-7,9,13,16,18H,4-5,8,10-12,14-15H2,(H,22,29)
• InChIKey: IUFICZMBYPMNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.560577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.009982
• LogD (pH = 7.4): 0.31416342
• Log P: 0.418916
• 摩尔折射率: 122.8375 cm^3
• 极化性: 41.82587 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.12
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9