3-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-(2,5-dimethylphenyl)propanamide

• ChemBase编号: 737480
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(nc(cc1C)C)CC(NCCC(=O)Nc1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H28N4O/c1-13-6-7-14(2)18(10-13)21-19(24)8-9-20-16(4)12-23-17(5)11-15(3)22-23/h6-7,10-11,16,20H,8-9,12H2,1-5H3,(H,21,24)
• InChIKey: FSIKCGYTUHUSDT-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]amino}-N-(2,5-dimethylphenyl)propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}propanamide
• 别名: N-(2,5-dimethylphenyl)-3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}propanamide

理论计算性质

JChem

• 极化性: 37.477978 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.30505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16597089
• LogD (pH = 7.4): 1.1221876
• Log P: 2.9603498
• 摩尔折射率: 110.9895 cm^3

Provided by Chembridge

• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.77