N-(1-benzothiophen-5-ylmethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 743835
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H22N6OS/c1-12(2)22(3)10-16-19-20-21-23(16)11-17(24)18-9-13-4-5-15-14(8-13)6-7-25-15/h4-8,12H,9-11H2,1-3H3,(H,18,24)
• InChIKey: JHYFJWXFEVBFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.080237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5808737
• LogD (pH = 7.4): 1.5825171
• Log P: 1.6358726
• 摩尔折射率: 111.3279 cm^3
• 极化性: 38.610638 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7