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

• ChemBase编号: 450394
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1ncsc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCc1cscn1
• InChI: InChI=1S/C18H21N7OS/c26-18(19-7-5-16-12-27-13-20-16)11-25-17(21-22-23-25)10-24-8-6-14-3-1-2-4-15(14)9-24/h1-4,12-13H,5-11H2,(H,19,26)
• InChIKey: PDOFTEBKXFRAAH-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-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.605307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36545762
• LogD (pH = 7.4): 0.7210292
• Log P: 0.7281038
• 摩尔折射率: 116.1282 cm^3
• 极化性: 39.052147 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: 0.85
• LOG S: -2.9
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7