N-[(6-methylpyridin-2-yl)methyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 623748
• 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)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N7O/c1-15-5-4-8-18(22-15)11-21-20(28)14-27-19(23-24-25-27)13-26-10-9-16-6-2-3-7-17(16)12-26/h2-8H,9-14H2,1H3,(H,21,28)
• InChIKey: MJUKNFBGHCFNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-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-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.196519
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2972391
• LogD (pH = 7.4): 0.7377195
• Log P: 0.74599606
• 摩尔折射率: 118.655 cm^3
• 极化性: 40.26471 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.31
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6