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

• ChemBase编号: 776126
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(nn(c1CC)C)NC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-3-15-20-16(22-23(15)2)21-17(24)19-13-18(9-11-25-12-10-18)14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H2,19,21,22,24)
• InChIKey: XYIYWXMUFJPPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.689865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2784047
• LogD (pH = 7.4): 2.2783842
• Log P: 2.2784054
• 摩尔折射率: 109.3721 cm^3
• 极化性: 36.420517 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5