3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea

• ChemBase编号: 601164
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(n(nnn1)CCCC)NC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: CCCCn1nnnc1NC(=O)NCc1c(C)cc(nc1OC)C
• InChI: InChI=1S/C15H23N7O2/c1-5-6-7-22-14(19-20-21-22)18-15(23)16-9-12-10(2)8-11(3)17-13(12)24-4/h8H,5-7,9H2,1-4H3,(H2,16,18,19,21,23)
• InChIKey: RLUKPIXNHRPBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea
• IUPAC传统名: 3-(1-butyl-1,2,3,4-tetrazol-5-yl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 8.791586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0503526
• LogD (pH = 7.4): 2.0603333
• Log P: 2.0770802
• 摩尔折射率: 104.183 cm^3
• 极化性: 33.517685 Å^3
• 极化表面积: 106.85 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: 2
• Log P: 3.24
• LOG S: -4.4
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 7