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

• ChemBase编号: 691625
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1ccc(Cn2nc(cc2C)C)cc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1ccc(cc1)Cn1nc(cc1C)C)C)C
• InChI: InChI=1S/C22H29N5O/c1-7-26-18(6)21(17(5)25-26)16(4)23-22(28)20-10-8-19(9-11-20)13-27-15(3)12-14(2)24-27/h8-12,16H,7,13H2,1-6H3,(H,23,28)
• InChIKey: BOHVAUHQJQJYFL-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-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.0260515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7828374
• LogD (pH = 7.4): 2.787416
• Log P: 2.7874744
• 摩尔折射率: 135.7149 cm^3
• 极化性: 42.051327 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.68
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6