3-(1H-imidazol-5-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 359604
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C(n1cccc1)Cc1[nH]cnc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C(n1cccc1)Cc1cnc[nH]1)C)CC
• InChI: InChI=1S/C19H26N6O/c1-4-16(5-2)25-18(10-14(3)23-25)22-19(26)17(24-8-6-7-9-24)11-15-12-20-13-21-15/h6-10,12-13,16-17H,4-5,11H2,1-3H3,(H,20,21)(H,22,26)
• InChIKey: YESIQGIREMGGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-5-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: 3-(3H-imidazol-4-yl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(pyrrol-1-yl)propanamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.642736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9265627
• LogD (pH = 7.4): 2.3917334
• Log P: 2.4539604
• 摩尔折射率: 113.0946 cm^3
• 极化性: 38.459686 Å^3
• 极化表面积: 80.53 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.49
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 8