3-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(quinolin-6-yl)urea

• ChemBase编号: 729681
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Nc1cc2c(nccc2)cc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Nc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C19H23N5O/c1-5-24-14(4)18(13(3)23-24)12(2)21-19(25)22-16-8-9-17-15(11-16)7-6-10-20-17/h6-12H,5H2,1-4H3,(H2,21,22,25)
• InChIKey: SZTQRMQNIFJXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(quinolin-6-yl)urea
• IUPAC传统名: 3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(quinolin-6-yl)urea
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-quinolin-6-ylurea

理论计算性质

JChem

• Acid pKa: 13.522784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4775398
• LogD (pH = 7.4): 2.5148911
• Log P: 2.515389
• 摩尔折射率: 110.8403 cm^3
• 极化性: 38.327717 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4