1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 864353
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCC1=CCCCC1)C)C
• InChI: InChI=1S/C15H24N4O2/c1-11-13(14(21-3)18-19(11)2)17-15(20)16-10-9-12-7-5-4-6-8-12/h7H,4-6,8-10H2,1-3H3,(H2,16,17,20)
• InChIKey: QJLUWEUHFOVJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.412823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2406003
• LogD (pH = 7.4): 2.2402124
• Log P: 2.240613
• 摩尔折射率: 96.5972 cm^3
• 极化性: 31.132627 Å^3
• 极化表面积: 68.18 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: 3.08
• LOG S: -3.96
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5