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

• ChemBase编号: 690140
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C17H24N6O2/c1-13-15(12-22(2)21-13)20-17(24)19-11-16(14-3-5-18-6-4-14)23-7-9-25-10-8-23/h3-6,12,16H,7-11H2,1-2H3,(H2,19,20,24)
• InChIKey: UGVNQZJBOQUVRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.30488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3523896
• LogD (pH = 7.4): 0.019433627
• Log P: 0.027028773
• 摩尔折射率: 107.2088 cm^3
• 极化性: 36.089245 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -1.57
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5