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

• ChemBase编号: 756054
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(nc(cc1C)C)CC(NC(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-5-18(24)21-16-7-6-8-17(10-16)26-12-19(25)20-14(3)11-23-15(4)9-13(2)22-23/h6-10,14H,5,11-12H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: APJAJUNWFMJAHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.550682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.622663
• LogD (pH = 7.4): 1.6255872
• Log P: 1.625625
• 摩尔折射率: 111.967 cm^3
• 极化性: 38.082672 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.95
• LOG S: -3.48
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8