3-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 842815
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1c2c(ccc1)CCCC2)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cccc2c1CCCC2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-18(15(2)23(3)22-14)13-24(11-12-25)20(26)21-19-10-6-8-16-7-4-5-9-17(16)19/h6,8,10,25H,4-5,7,9,11-13H2,1-3H3,(H,21,26)
• InChIKey: FEZLCGTUPYEBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-(2-hydroxyethyl)-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.466529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5681093
• LogD (pH = 7.4): 2.5701532
• Log P: 2.5701797
• 摩尔折射率: 116.4228 cm^3
• 极化性: 38.81491 Å^3
• 极化表面积: 70.39 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: 2.79
• LOG S: -4.18
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5