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

• ChemBase编号: 488435
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)NCCc1c[nH]nc1
• Canonical SMILES: O=C(Nc1ccccc1CN(C1CCCCC1)C)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H29N5O/c1-25(18-8-3-2-4-9-18)15-17-7-5-6-10-19(17)24-20(26)21-12-11-16-13-22-23-14-16/h5-7,10,13-14,18H,2-4,8-9,11-12,15H2,1H3,(H,22,23)(H2,21,24,26)
• InChIKey: VBYOEHQGCNPERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.084737
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.15483238
• LogD (pH = 7.4): 1.2947472
• Log P: 3.1590724
• 摩尔折射率: 107.1063 cm^3
• 极化性: 40.11204 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 3.22
• LOG S: -4.54
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7