2-methyl-N-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}carbamoyl)methyl]propanamide

• ChemBase编号: 401949
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(c(cn1)C(NC(=O)CNC(=O)C(C)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CNC(=O)C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-14(2)22(28)23-13-21(27)25-15(3)19-12-24-26(16(19)4)20-11-7-9-17-8-5-6-10-18(17)20/h5-12,14-15H,13H2,1-4H3,(H,23,28)(H,25,27)
• InChIKey: TXHCXOGYQGBCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}carbamoyl)methyl]propanamide
• IUPAC传统名: 2-methyl-N-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}carbamoyl)methyl]propanamide
• 别名: 2-methyl-N-[2-({1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amino)-2-oxoethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.01976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7474384
• LogD (pH = 7.4): 2.7475293
• Log P: 2.7475314
• 摩尔折射率: 110.3605 cm^3
• 极化性: 43.838318 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6