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

• ChemBase编号: 738383
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1cc(NC(=O)C(C)C)c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)C)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)19(26)23-18-10-17(8-7-13(18)3)22-20(27)21-11-16(6)25-15(5)9-14(4)24-25/h7-10,12,16H,11H2,1-6H3,(H,23,26)(H2,21,22,27)
• InChIKey: YMTQLHWPVIFPPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475279
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0700395
• LogD (pH = 7.4): 3.0727925
• Log P: 3.072828
• 摩尔折射率: 120.7524 cm^3
• 极化性: 40.284206 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 3.39
• LOG S: -4.8
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6