N-[3-(methylsulfanyl)propyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 571294
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H24N6OS/c1-25-10-4-8-18-17(24)13-23-16(19-20-21-23)12-22-9-7-14-5-2-3-6-15(14)11-22/h2-3,5-6H,4,7-13H2,1H3,(H,18,24)
• InChIKey: FKFUQFHGODVOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)propyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.108834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6722324
• LogD (pH = 7.4): 1.0275187
• Log P: 1.0345896
• 摩尔折射率: 113.9673 cm^3
• 极化性: 38.39481 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.04
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7