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

• ChemBase编号: 700775
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C22H29N5O/c1-16-12-17(2)27(25-16)13-18-6-8-19(9-7-18)21(28)24-20(22(3,4)5)14-26-11-10-23-15-26/h6-12,15,20H,13-14H2,1-5H3,(H,24,28)
• InChIKey: NRGLDALLBXUVBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5856097
• LogD (pH = 7.4): 3.052714
• Log P: 3.119825
• 摩尔折射率: 123.0433 cm^3
• 极化性: 42.30095 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.8
• LOG S: -4.36
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7