3-(1-ethyl-1H-pyrazol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 398277
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(NC(=O)N(CC2OCCC2)CCc2ccc(cc2)OC)n(ncc1)CC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)Nc1ccnn1CC)CC1CCCO1
• InChI: InChI=1S/C20H28N4O3/c1-3-24-19(10-12-21-24)22-20(25)23(15-18-5-4-14-27-18)13-11-16-6-8-17(26-2)9-7-16/h6-10,12,18H,3-5,11,13-15H2,1-2H3,(H,22,25)
• InChIKey: KNORWBHLDKUHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-(2-ethylpyrazol-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
• 别名: N'-(1-ethyl-1H-pyrazol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.231881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.472707
• LogD (pH = 7.4): 2.4727724
• Log P: 2.4727738
• 摩尔折射率: 116.3819 cm^3
• 极化性: 39.891582 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.84
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8