3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 450452
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc2c(C(=O)CC2)cc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C17H20N4O3/c1-21-15(7-8-18-21)14(10-24-2)20-17(23)19-12-4-5-13-11(9-12)3-6-16(13)22/h4-5,7-9,14H,3,6,10H2,1-2H3,(H2,19,20,23)
• InChIKey: DVMGOXSXBHWLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.901148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.049422
• LogD (pH = 7.4): 1.0495201
• Log P: 1.0495228
• 摩尔折射率: 102.2693 cm^3
• 极化性: 33.755947 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.68
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5