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

• ChemBase编号: 760215
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCC(n1cncc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCC(n1cncc1)C
• InChI: InChI=1S/C19H24N8O/c1-15(26-9-7-20-14-26)10-21-19(28)13-27-18(22-23-24-27)12-25-8-6-16-4-2-3-5-17(16)11-25/h2-5,7,9,14-15H,6,8,10-13H2,1H3,(H,21,28)
• InChIKey: GPNXZTCKUILEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)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-[2-(imidazol-1-yl)propyl]acetamide
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[2-(1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.878644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5410103
• LogD (pH = 7.4): 0.27886626
• Log P: 0.34985524
• 摩尔折射率: 118.4893 cm^3
• 极化性: 39.911457 Å^3
• 极化表面积: 93.76 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.44
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7