3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase编号: 842763
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C)C
• InChI: InChI=1S/C19H27N5O3/c1-14-20-17(23-22-14)11-15-3-5-16(6-4-15)21-18(26)24(2)12-19(13-25)7-9-27-10-8-19/h3-6,25H,7-13H2,1-2H3,(H,21,26)(H,20,22,23)
• InChIKey: HZYCASXIBXSTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC传统名: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.241088
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1575634
• LogD (pH = 7.4): -0.15476505
• Log P: -0.15467308
• 摩尔折射率: 105.6317 cm^3
• 极化性: 38.905098 Å^3
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.95
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 6