3-[2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 313340
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1c(CCC(=O)N(C)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H29N5O2/c1-14-17(15(2)24-23-14)9-7-13-21-20(27)22-18-10-6-5-8-16(18)11-12-19(26)25(3)4/h5-6,8,10H,7,9,11-13H2,1-4H3,(H,23,24)(H2,21,22,27)
• InChIKey: ZRRYCEBNMZFBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{2-[({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.285943
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9131867
• LogD (pH = 7.4): 1.9165876
• Log P: 1.9166317
• 摩尔折射率: 109.4158 cm^3
• 极化性: 40.36994 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8