3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-(3,4-dihydro-2H-1-benzopyran-3-yl)urea

• ChemBase编号: 416976
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)NC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H24N4O2/c1-4-14-15(5-2)21-22(3)17(14)20-18(23)19-13-10-12-8-6-7-9-16(12)24-11-13/h6-9,13H,4-5,10-11H2,1-3H3,(H2,19,20,23)
• InChIKey: OBKULXCVHUUGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-(3,4-dihydro-2H-1-benzopyran-3-yl)urea
• IUPAC传统名: 3-(4,5-diethyl-2-methylpyrazol-3-yl)-1-(3,4-dihydro-2H-1-benzopyran-3-yl)urea
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N'-(3,4-dihydro-2H-chromen-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.834591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1514556
• LogD (pH = 7.4): 3.151834
• Log P: 3.151839
• 摩尔折射率: 105.0437 cm^3
• 极化性: 35.35185 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.75
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4