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

• ChemBase编号: 435576
• 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)NC(c1nc(sc1C)C)C
• Canonical SMILES: O=C(NC(c1nc(sc1C)C)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N7OS/c1-13(20-14(2)29-15(3)22-20)21-19(28)12-27-18(23-24-25-27)11-26-9-8-16-6-4-5-7-17(16)10-26/h4-7,13H,8-12H2,1-3H3,(H,21,28)
• InChIKey: USIQJJFEOUNUJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4631062
• LogD (pH = 7.4): 1.8216662
• Log P: 1.8287809
• 摩尔折射率: 125.4197 cm^3
• 极化性: 42.56247 Å^3
• 极化表面积: 88.83 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: 1.89
• LOG S: -3.97
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6