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

• ChemBase编号: 442254
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(n(nc(c1)C)Cc1ccc(Cl)cc1)NC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1ccc(cc1)Cl)C)NCCN1CCOCC1
• InChI: InChI=1S/C18H24ClN5O2/c1-14-12-17(24(22-14)13-15-2-4-16(19)5-3-15)21-18(25)20-6-7-23-8-10-26-11-9-23/h2-5,12H,6-11,13H2,1H3,(H2,20,21,25)
• InChIKey: JIOHTAAQKYTGNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1125683
• LogD (pH = 7.4): 1.8526182
• Log P: 1.8782698
• 摩尔折射率: 113.7536 cm^3
• 极化性: 38.86356 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.8
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6