3-(1-ethyl-1H-pyrazol-4-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea

• ChemBase编号: 449681
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(cn(nc1)CC)NC(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: CCn1ncc(c1)NC(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H27N5O/c1-3-24-14-17(12-21-24)22-19(25)20-9-11-23-10-8-16(13-23)18-7-5-4-6-15(18)2/h4-7,12,14,16H,3,8-11,13H2,1-2H3,(H2,20,22,25)
• InChIKey: CCBRFNSRMMDPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-4-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea
• IUPAC传统名: 3-(1-ethylpyrazol-4-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea
• 别名: N-(1-ethyl-1H-pyrazol-4-yl)-N'-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.411223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5771465
• LogD (pH = 7.4): 1.1687177
• Log P: 2.3223948
• 摩尔折射率: 113.3143 cm^3
• 极化性: 38.040703 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 2.68
• LOG S: -3.98
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6