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

• ChemBase编号: 513420
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCCc1ccncc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCCc1ccncc1)C
• InChI: InChI=1S/C15H21N5O/c1-4-20-12(3)14(11(2)19-20)18-15(21)17-10-7-13-5-8-16-9-6-13/h5-6,8-9H,4,7,10H2,1-3H3,(H2,17,18,21)
• InChIKey: YXTPGASSKFTULV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.410112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89516497
• LogD (pH = 7.4): 1.010363
• Log P: 1.0121481
• 摩尔折射率: 95.0983 cm^3
• 极化性: 30.821537 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.41
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5