3-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

• ChemBase编号: 374171
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)NCCCNc2ncc(cc2)C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C19H24N8O/c1-3-27-25-18(24-26-27)15-6-4-7-16(12-15)23-19(28)21-11-5-10-20-17-9-8-14(2)13-22-17/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,20,22)(H2,21,23,28)
• InChIKey: MZRDYYXEAXFFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• IUPAC传统名: 3-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• 别名: N-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

理论计算性质

JChem

• Acid pKa: 13.240699
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8488957
• LogD (pH = 7.4): 3.001058
• Log P: 3.1500053
• 摩尔折射率: 134.1672 cm^3
• 极化性: 40.567616 Å^3
• 极化表面积: 109.65 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: 5
• 质子供体: 3
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 8