2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 667651
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)Cn1nnnc1CN1CCCCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H30N8O/c1-14-16(15(2)20-19-14)8-11-24(3)18(27)13-26-17(21-22-23-26)12-25-9-6-4-5-7-10-25/h4-13H2,1-3H3,(H,19,20)
• InChIKey: AFSSLDHSCFNHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7878938
• LogD (pH = 7.4): 0.35177082
• Log P: 0.42885235
• 摩尔折射率: 118.6437 cm^3
• 极化性: 39.451756 Å^3
• 极化表面积: 95.83 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: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.61
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7