3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 419281
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(NC(=O)N(Cc2cnccc2)CCOC)c(c(nn1C)CC)C
• Canonical SMILES: COCCN(C(=O)Nc1n(C)nc(c1C)CC)Cc1cccnc1
• InChI: InChI=1S/C17H25N5O2/c1-5-15-13(2)16(21(3)20-15)19-17(23)22(9-10-24-4)12-14-7-6-8-18-11-14/h6-8,11H,5,9-10,12H2,1-4H3,(H,19,23)
• InChIKey: YVPRYFRVRKBDQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5744401
• LogD (pH = 7.4): 1.6460524
• Log P: 1.6470665
• 摩尔折射率: 105.3066 cm^3
• 极化性: 35.20678 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.45
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7