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

• ChemBase编号: 464308
• 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)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N8O/c1-14-9-20-17(21-14)11-25(2)19(28)13-27-18(22-23-24-27)12-26-8-7-15-5-3-4-6-16(15)10-26/h3-6,9H,7-8,10-13H2,1-2H3,(H,20,21)
• InChIKey: OIRDXXNNNSDWBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999539
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93025506
• LogD (pH = 7.4): 0.034283344
• Log P: 0.06056909
• 摩尔折射率: 118.5126 cm^3
• 极化性: 39.836033 Å^3
• 极化表面积: 95.83 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: 0.64
• LOG S: -2.71
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6