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

• ChemBase编号: 401256
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCc1cccs1
• InChI: InChI=1S/C18H20N6OS/c25-18(19-10-16-6-3-9-26-16)13-24-17(20-21-22-24)12-23-8-7-14-4-1-2-5-15(14)11-23/h1-6,9H,7-8,10-13H2,(H,19,25)
• InChIKey: WLAPLVRNGNTPOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3013506
• LogD (pH = 7.4): 1.6566366
• Log P: 1.6637079
• 摩尔折射率: 113.6325 cm^3
• 极化性: 38.06855 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.5
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6