3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide

• ChemBase编号: 451757
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1[nH]c(c(c1CCC(=O)NC(Cn1cncc1)C(C)(C)C)C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H27N5O/c1-12-13(2)20-21-14(12)6-7-16(23)19-15(17(3,4)5)10-22-9-8-18-11-22/h8-9,11,15H,6-7,10H2,1-5H3,(H,19,23)(H,20,21)
• InChIKey: AFEUJJVCIBUYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.325041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4206908
• LogD (pH = 7.4): 1.8852978
• Log P: 1.9523768
• 摩尔折射率: 91.893 cm^3
• 极化性: 34.85421 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7