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

• ChemBase编号: 790697
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n(nc1)C)C)NC(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)Nc1cnn(c1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-7-4-5-8-16(14)12-23(13-17-9-6-10-25-17)19(24)21-18-11-20-22(3)15(18)2/h4-5,7-8,11,17H,6,9-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: RGAQWDZSGAATBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.387437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6086001
• LogD (pH = 7.4): 2.6086245
• Log P: 2.6086676
• 摩尔折射率: 111.3527 cm^3
• 极化性: 37.2076 Å^3
• 极化表面积: 59.39 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: 2.1
• LOG S: -3.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5