3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 498690
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1[nH]c(cc1CNC(=O)Nc1c(OCC2OCCC2)cccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C18H24N4O4/c1-24-11-14-9-13(21-22-14)10-19-18(23)20-16-6-2-3-7-17(16)26-12-15-5-4-8-25-15/h2-3,6-7,9,15H,4-5,8,10-12H2,1H3,(H,21,22)(H2,19,20,23)
• InChIKey: NCZDGXJQXXUBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.559384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2678728
• LogD (pH = 7.4): 1.2678818
• Log P: 1.2679113
• 摩尔折射率: 98.4347 cm^3
• 极化性: 37.00769 Å^3
• 极化表面积: 97.5 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: 5
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.21
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 8