4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide

• ChemBase编号: 564544
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1c(cc(C(=O)NCCOC)cc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N5O3/c1-11-9-14(17(24)19-7-8-26-4)5-6-16(11)21-18(25)20-10-15-12(2)22-23-13(15)3/h5-6,9H,7-8,10H2,1-4H3,(H,19,24)(H,22,23)(H2,20,21,25)
• InChIKey: DQTRDTYZXNJTQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066801
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.99861145
• LogD (pH = 7.4): 1.001401
• Log P: 1.0014375
• 摩尔折射率: 102.5954 cm^3
• 极化性: 37.12003 Å^3
• 极化表面积: 108.14 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: 4
• 质子供体: 4
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 7