1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 420710
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(cn(nc1)C)NC(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)C)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C15H18N4O2/c1-19-10-13(9-17-19)18-15(20)16-8-11-4-5-14-12(7-11)3-2-6-21-14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H2,16,18,20)
• InChIKey: PTFQEKDWACLTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(1-methylpyrazol-4-yl)urea
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-(1-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.398097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5801837
• LogD (pH = 7.4): 1.5801641
• Log P: 1.5802058
• 摩尔折射率: 92.3842 cm^3
• 极化性: 29.91597 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.92
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3