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

• ChemBase编号: 403762
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1c(nccc1)Cl)C
• Canonical SMILES: CN(C(=O)Nc1cccnc1Cl)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H18ClN5O/c1-9-11(10(2)19-18-9)6-8-20(3)14(21)17-12-5-4-7-16-13(12)15/h4-5,7H,6,8H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: RXKJPQHICVYNPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.28817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5761634
• LogD (pH = 7.4): 1.5794657
• Log P: 1.5795621
• 摩尔折射率: 85.8965 cm^3
• 极化性: 31.03904 Å^3
• 极化表面积: 73.91 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: 1.81
• LOG S: -2.99
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4