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

• ChemBase编号: 825458
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C18H26N6O/c1-3-15-6-8-16(9-7-15)12-22(2)18(25)14-24-17(19-20-21-24)13-23-10-4-5-11-23/h6-9H,3-5,10-14H2,1-2H3
• InChIKey: NYVAHDRZKAHJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(4-ethylbenzyl)-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6778536
• LogD (pH = 7.4): 1.5378201
• Log P: 1.5739284
• 摩尔折射率: 110.9003 cm^3
• 极化性: 37.1709 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.8
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6