1-(3-cyano-4-methylphenyl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea

• ChemBase编号: 683932
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(N(Cc1cn(nc1)CC)CCOC)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)C#N)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H23N5O2/c1-4-23-13-15(11-20-23)12-22(7-8-25-3)18(24)21-17-6-5-14(2)16(9-17)10-19/h5-6,9,11,13H,4,7-8,12H2,1-3H3,(H,21,24)
• InChIKey: QCKQLNHKQDUDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-methylphenyl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea
• IUPAC传统名: 1-(3-cyano-4-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea
• 别名: N'-(3-cyano-4-methylphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)urea

理论计算性质

JChem

• Acid pKa: 13.400586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1563709
• LogD (pH = 7.4): 2.1564445
• Log P: 2.156446
• 摩尔折射率: 109.462 cm^3
• 极化性: 36.168922 Å^3
• 极化表面积: 83.18 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: 1.8
• LOG S: -3.49
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 7