N-[2-methyl-5-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 640350
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1[nH]c(cc1C)CC(NC(=O)Nc1cc(NC(=O)CC)c(cc1)C)C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-5-17(24)21-16-10-14(7-6-11(16)2)20-18(25)19-12(3)8-15-9-13(4)22-23-15/h6-7,9-10,12H,5,8H2,1-4H3,(H,21,24)(H,22,23)(H2,19,20,25)
• InChIKey: BJTYGNVXRSJSKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.497892
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.1079924
• LogD (pH = 7.4): 2.1093004
• Log P: 2.1093175
• 摩尔折射率: 101.0787 cm^3
• 极化性: 36.68438 Å^3
• 极化表面积: 98.91 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: 4
• Log P: 2.61
• LOG S: -3.93
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6