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

• ChemBase编号: 630902
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1sc(cc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ccc(s1)C
• InChI: InChI=1S/C14H20N6OS/c1-11-4-5-12(22-11)8-15-14(21)10-20-13(16-17-18-20)9-19-6-2-3-7-19/h4-5H,2-3,6-10H2,1H3,(H,15,21)
• InChIKey: KLHQSAKMAOKYNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.796139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.054923788
• LogD (pH = 7.4): 0.9148955
• Log P: 0.95100445
• 摩尔折射率: 98.3076 cm^3
• 极化性: 32.195763 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6