3-{1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-methyl-1-[2-(oxan-2-yl)ethyl]urea

• ChemBase编号: 581478
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(NC(=O)N(CCC2OCCCC2)C)n(ncc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nccc1NC(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C19H25ClN4O2/c1-23(12-10-17-4-2-3-13-26-17)19(25)22-18-9-11-21-24(18)14-15-5-7-16(20)8-6-15/h5-9,11,17H,2-4,10,12-14H2,1H3,(H,22,25)
• InChIKey: OUPLQQGQYOTJHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.221908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0934887
• LogD (pH = 7.4): 3.0935476
• Log P: 3.093549
• 摩尔折射率: 114.6863 cm^3
• 极化性: 39.24739 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6