1-(cyclohex-1-en-1-ylmethyl)-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 739548
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(ncc1)Cc1c(OC)cccc1)NC(=O)NCC1=CCCCC1
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)NCC1=CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-25-17-10-6-5-9-16(17)14-23-18(11-12-21-23)22-19(24)20-13-15-7-3-2-4-8-15/h5-7,9-12H,2-4,8,13-14H2,1H3,(H2,20,22,24)
• InChIKey: FIGGWHMKGAFWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-en-1-ylmethyl)-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(cyclohex-1-en-1-ylmethyl)-3-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-(cyclohex-1-en-1-ylmethyl)-N'-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

Provided by Chembridge

• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.87

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.286446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9716365
• LogD (pH = 7.4): 2.971696
• Log P: 2.971697
• 摩尔折射率: 110.2449 cm^3
• 极化性: 37.10537 Å^3
• 极化表面积: 68.18 Å^2