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

• ChemBase编号: 554749
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Cn1nnnc1CN(C(C)C)C)C
• InChI: InChI=1S/C17H27N7O/c1-6-14-7-8-15(18-9-14)10-23(5)17(25)12-24-16(19-20-21-24)11-22(4)13(2)3/h7-9,13H,6,10-12H2,1-5H3
• InChIKey: NSHRCFIXFNWMQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2985425
• LogD (pH = 7.4): 0.7513054
• Log P: 0.80531335
• 摩尔折射率: 109.8476 cm^3
• 极化性: 37.010277 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.08
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6