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

• ChemBase编号: 838984
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NC(c1cccs1)C
• InChI: InChI=1S/C19H22N6OS/c1-14(17-7-4-10-27-17)20-19(26)13-25-18(21-22-23-25)12-24-9-8-15-5-2-3-6-16(15)11-24/h2-7,10,14H,8-9,11-13H2,1H3,(H,20,26)
• InChIKey: BHMCWDDWMABEEO-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-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.151415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7179258
• LogD (pH = 7.4): 2.0732112
• Log P: 2.080283
• 摩尔折射率: 118.0513 cm^3
• 极化性: 39.904694 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: 2.23
• LOG S: -3.89
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6