1-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 321593
• 分子式: C14H21ClN6O
• 平均质量: 324.80914
• 单一同位素质量: 324.146537
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCCCn1ncc(c1)Cl
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCCCn1ncc(c1)Cl)C
• InChI: InChI=1S/C14H21ClN6O/c1-4-12-10(2)13(20(3)19-12)18-14(22)16-6-5-7-21-9-11(15)8-17-21/h8-9H,4-7H2,1-3H3,(H2,16,18,22)
• InChIKey: GYCNMYZLSWEZHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(5-ethyl-2,4-dimethylpyrazol-3-yl)urea
• 别名: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-N'-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.938252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8567346
• LogD (pH = 7.4): 1.8571452
• Log P: 1.8571506
• 摩尔折射率: 109.5733 cm^3
• 极化性: 32.336258 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6