3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 390155
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: CC(Cn1nc(cc1NC(=O)N(Cc1ccccc1C)CC1CCCO1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-16(2)13-26-21(12-18(4)24-26)23-22(27)25(15-20-10-7-11-28-20)14-19-9-6-5-8-17(19)3/h5-6,8-9,12,16,20H,7,10-11,13-15H2,1-4H3,(H,23,27)
• InChIKey: KTCCOUHCTKVRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
• 别名: N'-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.199924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.873535
• LogD (pH = 7.4): 3.8740633
• Log P: 3.8740706
• 摩尔折射率: 123.792 cm^3
• 极化性: 42.72756 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.2
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7