3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 594533
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)NCC1CNCCOC1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1C)C)NCC1CNCCOC1
• InChI: InChI=1S/C18H25N5O2/c1-13-5-3-4-6-16(13)23-17(9-14(2)22-23)21-18(24)20-11-15-10-19-7-8-25-12-15/h3-6,9,15,19H,7-8,10-12H2,1-2H3,(H2,20,21,24)
• InChIKey: BYUNCTIOKNGTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.0119705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7916905
• LogD (pH = 7.4): -0.7560577
• Log P: 1.3918698
• 摩尔折射率: 98.0984 cm^3
• 极化性: 37.644566 Å^3
• 极化表面积: 80.21 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: 4
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4