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

• ChemBase编号: 673120
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N9O/c1-14(8-26-13-19-12-20-26)21-18(28)11-27-17(22-23-24-27)10-25-7-6-15-4-2-3-5-16(15)9-25/h2-5,12-14H,6-11H2,1H3,(H,21,28)
• InChIKey: MZJKXSGMRTWXMH-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-(1H-1,2,4-triazol-1-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.579103
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.37660557
• LogD (pH = 7.4): -0.021084331
• Log P: -0.014010378
• 摩尔折射率: 128.7153 cm^3
• 极化性: 39.04802 Å^3
• 极化表面积: 106.65 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: -0.1
• LOG S: -3.21
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 7