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

• ChemBase编号: 645601
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC(Oc2cnccc2)C)cc1
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-15-11-16(2)25(24-15)14-18-6-8-19(9-7-18)21(26)23-12-17(3)27-20-5-4-10-22-13-20/h4-11,13,17H,12,14H2,1-3H3,(H,23,26)
• InChIKey: GSGWRDCGWQAHRU-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-3-yloxy)propyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridin-3-yloxy)propyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(3-pyridinyloxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.025524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.303189
• LogD (pH = 7.4): 2.3728027
• Log P: 2.373779
• 摩尔折射率: 116.1044 cm^3
• 极化性: 39.742218 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.04
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7