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

• ChemBase编号: 642737
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)Nc1n(C)nc(c1C)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N6O/c1-13-18(16-9-7-6-8-10-16)24-26(5)19(13)21-20(27)25(4)12-11-17-14(2)22-23-15(17)3/h6-10H,11-12H2,1-5H3,(H,21,27)(H,22,23)
• InChIKey: WHRVHEVXGUYEAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 120.1494 cm^3
• 极化性: 41.235928 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.767094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0332067
• LogD (pH = 7.4): 3.0366168
• Log P: 3.0366607

Provided by Chembridge

• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.59