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

• ChemBase编号: 660695
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C1CC1)C)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N(Cc1cc([nH]n1)C1CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-24(12-16-11-17(23-22-16)13-3-4-13)19(26)21-15-7-5-14(6-8-15)18(25)20-9-10-27-2/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: OHDGYUDQJNLRKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.79497
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0854421
• LogD (pH = 7.4): 1.0855601
• Log P: 1.0855633
• 摩尔折射率: 104.5306 cm^3
• 极化性: 38.387207 Å^3
• 极化表面积: 99.35 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: 0.97
• LOG S: -2.74
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8