3-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 628272
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Nc1cc(n2nnnc2)ccc1C)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Nc1cc(ccc1C)n1cnnn1)C)C
• InChI: InChI=1S/C18H24N8O/c1-6-25-14(5)17(13(4)22-25)12(3)20-18(27)21-16-9-15(8-7-11(16)2)26-10-19-23-24-26/h7-10,12H,6H2,1-5H3,(H2,20,21,27)
• InChIKey: JWNASNXRZNJOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-[2-methyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-[2-methyl-5-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.393195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9067119
• LogD (pH = 7.4): 1.9085561
• Log P: 1.9085801
• 摩尔折射率: 118.8951 cm^3
• 极化性: 38.819458 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5