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

• ChemBase编号: 788037
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1c2c(nnc(c2)C)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Nc1cccc2c1cc(C)nn2)C
• InChI: InChI=1S/C19H24N6O/c1-5-25-14(4)15(13(3)24-25)9-10-20-19(26)21-17-7-6-8-18-16(17)11-12(2)22-23-18/h6-8,11H,5,9-10H2,1-4H3,(H2,20,21,26)
• InChIKey: KGOIYQWIFKHPNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5338418
• LogD (pH = 7.4): 1.5390071
• Log P: 1.5390754
• 摩尔折射率: 115.6313 cm^3
• 极化性: 39.205036 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5