1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 489178
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-15-13-16(2)26(22-15)12-8-11-24(3)20(27)21-19-14-18(23-25(19)4)17-9-6-5-7-10-17/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H,21,27)
• InChIKey: UZURIYWXMMCMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-3-(2-methyl-5-phenylpyrazol-3-yl)urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.19265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.492335
• LogD (pH = 7.4): 2.4954216
• Log P: 2.4954617
• 摩尔折射率: 129.911 cm^3
• 极化性: 41.314793 Å^3
• 极化表面积: 67.98 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: 2.9
• LOG S: -4.35
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6