4-[(dipropylamino)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 609562
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCCSc1nnnn1C)CCC
• InChI: InChI=1S/C18H28N6OS/c1-4-11-24(12-5-2)14-15-6-8-16(9-7-15)17(25)19-10-13-26-18-20-21-22-23(18)3/h6-9H,4-5,10-14H2,1-3H3,(H,19,25)
• InChIKey: RIKZCFJZUOQYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• 别名: 4-[(dipropylamino)methyl]-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.924938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44180426
• LogD (pH = 7.4): 0.6990513
• Log P: 2.9815881
• 摩尔折射率: 121.122 cm^3
• 极化性: 40.756065 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.59
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 11