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

• ChemBase编号: 345187
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2ncccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C20H22N4O/c1-15-13-16(2)24(23-15)14-17-6-8-18(9-7-17)20(25)22-12-10-19-5-3-4-11-21-19/h3-9,11,13H,10,12,14H2,1-2H3,(H,22,25)
• InChIKey: QCXNZZGNGMBCIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3093472
• LogD (pH = 7.4): 2.3554924
• Log P: 2.3561122
• 摩尔折射率: 109.9232 cm^3
• 极化性: 37.221878 Å^3
• 极化表面积: 59.81 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: 1.88
• LOG S: -1.95
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6