1-(cyclobutylmethyl)-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 478756
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24-20(19(13-22-24)17-9-3-2-4-10-17)23-21(26)25(14-16-7-5-8-16)15-18-11-6-12-27-18/h2-4,9-10,13,16,18H,5-8,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: CJFUIQAWZSJFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-(cyclobutylmethyl)-3-(2-methyl-4-phenylpyrazol-3-yl)-1-(oxolan-2-ylmethyl)urea
• 别名: N-(cyclobutylmethyl)-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.073435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1328433
• LogD (pH = 7.4): 3.1328728
• Log P: 3.1328743
• 摩尔折射率: 117.4817 cm^3
• 极化性: 41.675377 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.47
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6