1-(2-methyl-1-benzofuran-7-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)urea

• ChemBase编号: 831072
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N(Cc1cn(nc1)C)CC(C)C)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: CC(CN(C(=O)Nc1cccc2c1oc(c2)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)10-23(12-15-9-20-22(4)11-15)19(24)21-17-7-5-6-16-8-14(3)25-18(16)17/h5-9,11,13H,10,12H2,1-4H3,(H,21,24)
• InChIKey: NMNZYCXTAYBTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1-benzofuran-7-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)urea
• IUPAC传统名: 1-(2-methyl-1-benzofuran-7-yl)-3-(2-methylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N-isobutyl-N'-(2-methyl-1-benzofuran-7-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.450885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.080003
• LogD (pH = 7.4): 3.0800462
• Log P: 3.0800838
• 摩尔折射率: 110.6421 cm^3
• 极化性: 38.010967 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 3.0
• LOG S: -4.24
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5