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

• ChemBase编号: 742092
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(CCc2c[nH]nc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C19H23N5O/c1-14-10-15(2)24(22-14)13-16-4-6-18(7-5-16)19(25)23(3)9-8-17-11-20-21-12-17/h4-7,10-12H,8-9,13H2,1-3H3,(H,20,21)
• InChIKey: JMFVQLFWSWPGTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0689123
• LogD (pH = 7.4): 2.0717845
• Log P: 2.0718212
• 摩尔折射率: 111.242 cm^3
• 极化性: 36.769676 Å^3
• 极化表面积: 66.81 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: 1.21
• LOG S: -2.69
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6