4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 477739
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCCCSC)cc1
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C14H19N5OS/c1-11-16-17-18-19(11)10-12-4-6-13(7-5-12)14(20)15-8-3-9-21-2/h4-7H,3,8-10H2,1-2H3,(H,15,20)
• InChIKey: KBSRFKJTGWXDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-[3-(methylthio)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.030632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2828015
• LogD (pH = 7.4): 1.2828022
• Log P: 1.2828022
• 摩尔折射率: 98.4003 cm^3
• 极化性: 31.784424 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7