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

• ChemBase编号: 482806
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCc1ccncc1
• InChI: InChI=1S/C20H23N7O/c28-20(22-11-7-16-5-9-21-10-6-16)15-27-19(23-24-25-27)14-26-12-8-17-3-1-2-4-18(17)13-26/h1-6,9-10H,7-8,11-15H2,(H,22,28)
• InChIKey: WNHXJPVLHXNROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-yl)ethyl]-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-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.853092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34316295
• LogD (pH = 7.4): 0.81300807
• Log P: 0.8218152
• 摩尔折射率: 119.3407 cm^3
• 极化性: 40.34116 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.88
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7