3-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 591291
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)Nc1cc(n2cnnc2)ccc1C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnc1)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C19H24N8O/c1-13-7-8-16(26-10-20-21-11-26)9-17(13)24-19(28)23-14(2)18-25-22-12-27(18)15-5-3-4-6-15/h7-12,14-15H,3-6H2,1-2H3,(H2,23,24,28)
• InChIKey: DATWLDVVWFGFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.446157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2828401
• LogD (pH = 7.4): 1.2830776
• Log P: 1.283081
• 摩尔折射率: 120.6146 cm^3
• 极化性: 40.093616 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: 1.83
• LOG S: -3.54
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5