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

• ChemBase编号: 534301
• 分子式: C20H25N7OS
• 平均质量: 411.5238
• 单一同位素质量: 411.18412946
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H25N7OS/c1-14-15(2)29-20(22-14)7-9-21-19(28)13-27-18(23-24-25-27)12-26-10-8-16-5-3-4-6-17(16)11-26/h3-6H,7-13H2,1-2H3,(H,21,28)
• InChIKey: XWFOGMVWLSQMCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1335027
• LogD (pH = 7.4): 1.4899437
• Log P: 1.4970294
• 摩尔折射率: 125.6252 cm^3
• 极化性: 42.562714 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: 1.8
• LOG S: -4.0
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7