N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 581795
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H21N7OS/c26-17(13-25-16(21-22-23-25)12-24-8-4-5-9-24)19-10-15-11-20-18(27-15)14-6-2-1-3-7-14/h1-3,6-7,11H,4-5,8-10,12-13H2,(H,19,26)
• InChIKey: NHUUTXSNZNTHMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.566207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31195578
• LogD (pH = 7.4): 1.1721528
• Log P: 1.2082647
• 摩尔折射率: 126.4555 cm^3
• 极化性: 39.794647 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7