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

• ChemBase编号: 524891
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1cc(C(=O)NC)ccc1OC)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NC(Cn1nc(cc1C)C)C)OC
• InChI: InChI=1S/C18H25N5O3/c1-11-8-13(3)23(22-11)10-12(2)20-18(25)21-15-9-14(17(24)19-4)6-7-16(15)26-5/h6-9,12H,10H2,1-5H3,(H,19,24)(H2,20,21,25)
• InChIKey: LTOOUHLETMQHBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.796182
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9918569
• LogD (pH = 7.4): 0.9947653
• Log P: 0.9948193
• 摩尔折射率: 112.0851 cm^3
• 极化性: 37.182205 Å^3
• 极化表面积: 97.28 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: 4
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.33
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6