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

• ChemBase编号: 685186
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1c(cc(C#N)cc1)CC)C
• Canonical SMILES: N#Cc1ccc(c(c1)CC)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H23N5O/c1-5-15-10-14(11-19)6-7-17(15)20-18(24)23(4)9-8-16-12(2)21-22-13(16)3/h6-7,10H,5,8-9H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: RTQSUAIDGHMLIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.24664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.783706
• LogD (pH = 7.4): 2.7870553
• Log P: 2.787099
• 摩尔折射率: 97.5511 cm^3
• 极化性: 35.387146 Å^3
• 极化表面积: 84.81 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: 2
• Log P: 3.11
• LOG S: -4.49
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 5