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

• ChemBase编号: 831406
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(Cc2nccnc2)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)n1nc(cc1C)C)Cc1cnccn1
• InChI: InChI=1S/C19H21N5O/c1-13(11-17-12-20-8-9-21-17)22-19(25)16-4-6-18(7-5-16)24-15(3)10-14(2)23-24/h4-10,12-13H,11H2,1-3H3,(H,22,25)
• InChIKey: IWACIZLJZFOTBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.500408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.487181
• LogD (pH = 7.4): 1.4884834
• Log P: 1.4885001
• 摩尔折射率: 97.0308 cm^3
• 极化性: 37.08495 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.96
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5