3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-[4-(pentyloxy)phenyl]urea

• ChemBase编号: 325713
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)NC(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H21N5O3/c1-2-3-4-9-23-12-7-5-11(6-8-12)17-14(21)16-10-13-18-15(22)20-19-13/h5-8H,2-4,9-10H2,1H3,(H2,16,17,21)(H2,18,19,20,22)
• InChIKey: MNGKVMVDOMBYIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413002
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.8528633
• LogD (pH = 7.4): 1.8162844
• Log P: 1.8533537
• 摩尔折射率: 86.0387 cm^3
• 极化性: 32.30979 Å^3
• 极化表面积: 103.85 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: 4
• 质子供体: 4
• Log P: 1.26
• LOG S: -2.6
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 8