N-(2-methoxyethyl)-2-methyl-3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 528577
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(nccc1CCNC(=O)Nc1c(c(C(=O)NCCOC)ccc1)C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)NCCc1ccnn1C
• InChI: InChI=1S/C18H25N5O3/c1-13-15(17(24)19-11-12-26-3)5-4-6-16(13)22-18(25)20-9-7-14-8-10-21-23(14)2/h4-6,8,10H,7,9,11-12H2,1-3H3,(H,19,24)(H2,20,22,25)
• InChIKey: CHBWRROAUOCJBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.425086
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.77402425
• LogD (pH = 7.4): 0.77414113
• Log P: 0.774143
• 摩尔折射率: 112.8131 cm^3
• 极化性: 37.198914 Å^3
• 极化表面积: 97.28 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: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 8