2-[5-(3-methyl-5,6,7,8-tetrahydroisoquinolin-4-yl)-2H-1,2,3,4-tetrazol-2-yl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide

• ChemBase编号: 758067
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(nn(nn1)CC(=O)Nc1nnn(c1)C(C)C)c1c2c(cnc1C)CCCC2
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)Cn1nnc(n1)c1c(C)ncc2c1CCCC2
• InChI: InChI=1S/C18H23N9O/c1-11(2)26-9-15(21-24-26)20-16(28)10-27-23-18(22-25-27)17-12(3)19-8-13-6-4-5-7-14(13)17/h8-9,11H,4-7,10H2,1-3H3,(H,20,28)
• InChIKey: XPWOQWAUCOBSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-methyl-5,6,7,8-tetrahydroisoquinolin-4-yl)-2H-1,2,3,4-tetrazol-2-yl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide
• IUPAC传统名: N-(1-isopropyl-1,2,3-triazol-4-yl)-2-[5-(3-methyl-5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrazol-2-yl]acetamide
• 别名: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-2-[5-(3-methyl-5,6,7,8-tetrahydro-4-isoquinolinyl)-2H-tetrazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.821544
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.334561
• LogD (pH = 7.4): 2.7553558
• Log P: 2.7651794
• 摩尔折射率: 139.6562 cm^3
• 极化性: 38.91512 Å^3
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.24
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 5