3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 852318
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCC(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C19H28N6O2/c1-4-16-14(2)23-24(3)18(16)22-19(26)21-13-17(15-6-5-7-20-12-15)25-8-10-27-11-9-25/h5-7,12,17H,4,8-11,13H2,1-3H3,(H2,21,22,26)
• InChIKey: QRRQJULQDJDAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-(4-ethyl-2,5-dimethylpyrazol-3-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.861369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7059532
• LogD (pH = 7.4): 1.0670747
• Log P: 1.0743098
• 摩尔折射率: 116.1043 cm^3
• 极化性: 39.687164 Å^3
• 极化表面积: 84.31 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.5
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6