3-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 446123
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(nccc1CCNC(=O)Nc1ccc(OCC2OCCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCCc1ccnn1C
• InChI: InChI=1S/C19H26N4O3/c1-23-16(10-12-21-23)9-11-20-19(24)22-15-5-7-17(8-6-15)26-14-18-4-2-3-13-25-18/h5-8,10,12,18H,2-4,9,11,13-14H2,1H3,(H2,20,22,24)
• InChIKey: XEIVYILIXBIQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(2-methylpyrazol-3-yl)ethyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.207293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9387486
• LogD (pH = 7.4): 1.9388657
• Log P: 1.9388672
• 摩尔折射率: 112.0722 cm^3
• 极化性: 38.05044 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7