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

• ChemBase编号: 491656
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N6OS/c1-14-6-7-17(27-14)10-20-19(26)13-25-18(21-22-23-25)12-24-9-8-15-4-2-3-5-16(15)11-24/h2-7H,8-13H2,1H3,(H,20,26)
• InChIKey: ATBRPWYCTAZGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.732738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9472115
• LogD (pH = 7.4): 2.3024974
• Log P: 2.3095686
• 摩尔折射率: 118.6888 cm^3
• 极化性: 39.826153 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6