3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-methoxypyridin-3-yl)-3-methylurea

• ChemBase编号: 619501
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1c(nccc1)OC)C
• Canonical SMILES: COc1ncccc1NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H21N5O2/c1-10-12(11(2)19-18-10)7-9-20(3)15(21)17-13-6-5-8-16-14(13)22-4/h5-6,8H,7,9H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: FADPNLVQKVOSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-methoxypyridin-3-yl)-3-methylurea
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-methoxypyridin-3-yl)-3-methylurea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(2-methoxypyridin-3-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.075383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.188459
• LogD (pH = 7.4): 1.191993
• Log P: 1.1921264
• 摩尔折射率: 86.8071 cm^3
• 极化性: 31.601868 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.96
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5