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

• ChemBase编号: 625361
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1C)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cc(ccc1C)n1cnnc1)C
• InChI: InChI=1S/C18H25N5O3/c1-14-3-4-15(23-12-19-20-13-23)9-16(14)21-17(25)22(2)10-18(11-24)5-7-26-8-6-18/h3-4,9,12-13,24H,5-8,10-11H2,1-2H3,(H,21,25)
• InChIKey: WUQWLRODPYMTDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.367432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15977782
• LogD (pH = 7.4): 0.15991138
• Log P: 0.15991354
• 摩尔折射率: 112.0632 cm^3
• 极化性: 37.80614 Å^3
• 极化表面积: 92.51 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: 0.16
• LOG S: -3.27
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5