N-[3-(methylsulfanyl)propyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 437731
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: c1(n(nnn1)CCCC(=O)NCCCSC)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CSCCCNC(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H28N6OS/c1-27-13-5-10-20-19(26)8-4-11-25-18(21-22-23-25)15-24-12-9-16-6-2-3-7-17(16)14-24/h2-3,6-7H,4-5,8-15H2,1H3,(H,20,26)
• InChIKey: DXBHVDSEIZONEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)propyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[3-(methylsulfanyl)propyl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[3-(methylthio)propyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.479687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1061004
• LogD (pH = 7.4): 1.4303734
• Log P: 1.5602636
• 摩尔折射率: 123.4217 cm^3
• 极化性: 42.072807 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9