N,N-dimethyl-4-{5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenyl-1H-imidazol-1-yl}butanamide

• ChemBase编号: 750548
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c2c(ncn2CCCC(=O)N(C)C)c2ccccc2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1n(CCCC(=O)N(C)C)cnc1c1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)13-18-14-19(25-24-18)22-21(17-9-6-5-7-10-17)23-15-27(22)12-8-11-20(28)26(3)4/h5-7,9-10,14-16H,8,11-13H2,1-4H3,(H,24,25)
• InChIKey: GWKGDIQKJWKWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenyl-1H-imidazol-1-yl}butanamide
• IUPAC传统名: N,N-dimethyl-4-{5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenylimidazol-1-yl}butanamide
• 别名: 4-[5-(5-isobutyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 14.534788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4102712
• LogD (pH = 7.4): 3.4657612
• Log P: 3.4665265
• 摩尔折射率: 112.9807 cm^3
• 极化性: 45.45223 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 3.46
• LOG S: -4.92
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 8