1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methylurea

• ChemBase编号: 428914
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Nc1ccccc1CN(C1CCCCC1)C)C
• InChI: InChI=1S/C22H33N5O/c1-4-27-16-18(14-23-27)15-26(3)22(28)24-21-13-9-8-10-19(21)17-25(2)20-11-6-5-7-12-20/h8-10,13-14,16,20H,4-7,11-12,15,17H2,1-3H3,(H,24,28)
• InChIKey: RDIKEUIENAKZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(1-ethylpyrazol-4-yl)methyl]-3-methylurea
• 别名: N'-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.952342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26092586
• LogD (pH = 7.4): 1.7107779
• Log P: 3.5745711
• 摩尔折射率: 127.2126 cm^3
• 极化性: 43.714424 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7