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

• ChemBase编号: 862682
• 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)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C18H21N7OS/c26-17(12-25-16(21-22-23-25)11-24-8-4-5-9-24)19-10-15-18(20-13-27-15)14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,8-12H2,(H,19,26)
• InChIKey: OTXZXLXSRDHTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-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-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(4-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: 13.551362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32045928
• LogD (pH = 7.4): 1.1804607
• Log P: 1.2165701
• 摩尔折射率: 116.1181 cm^3
• 极化性: 40.4523 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: 1.01
• LOG S: -2.92
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7