3-[4-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 333104
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Nc1ccc(CCC(=O)N(C)C)cc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Nc1ccc(cc1)CCC(=O)N(C)C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-7-26-16(4)20(15(3)24-26)14(2)22-21(28)23-18-11-8-17(9-12-18)10-13-19(27)25(5)6/h8-9,11-12,14H,7,10,13H2,1-6H3,(H2,22,23,28)
• InChIKey: FMFQLTDNSBOWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[4-({[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{4-[({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.520661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0785928
• LogD (pH = 7.4): 2.080437
• Log P: 2.0804608
• 摩尔折射率: 124.4432 cm^3
• 极化性: 42.126923 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7