3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-chloropyridin-3-yl)urea

• ChemBase编号: 791110
• 分子式: C13H15Cl2N5O
• 平均质量: 328.1971
• 单一同位素质量: 327.06536549
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)Nc1c(nccc1)Cl
• Canonical SMILES: O=C(Nc1cccnc1Cl)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H15Cl2N5O/c1-8-11(14)9(2)20(19-8)7-6-17-13(21)18-10-4-3-5-16-12(10)15/h3-5H,6-7H2,1-2H3,(H2,17,18,21)
• InChIKey: KRLPQHQXGXNWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.369662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8716543
• LogD (pH = 7.4): 1.8721422
• Log P: 1.8721932
• 摩尔折射率: 95.742 cm^3
• 极化性: 31.166801 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.03
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4