3-methyl-1-(2-methyl-1-benzofuran-5-yl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 483707
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc2cc(oc2cc1)C)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)NC(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-8-14-9-15(6-7-17(14)24-11)19-18(23)21(4)10-16-12(2)20-22(5)13(16)3/h6-9H,10H2,1-5H3,(H,19,23)
• InChIKey: XHJSWHWWQONLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methyl-1-benzofuran-5-yl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-methyl-1-(2-methyl-1-benzofuran-5-yl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-methyl-N'-(2-methyl-1-benzofuran-5-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.150377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1646416
• LogD (pH = 7.4): 2.1666853
• Log P: 2.1667123
• 摩尔折射率: 106.6391 cm^3
• 极化性: 36.004803 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 2.51
• LOG S: -3.72
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3