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

• ChemBase编号: 684989
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCOc2cnccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-15-13-16(2)24(23-15)18-8-6-17(7-9-18)20(25)22-11-4-12-26-19-5-3-10-21-14-19/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,22,25)
• InChIKey: HNHJZPWFWSDJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(pyridin-3-yloxy)propyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[3-(pyridin-3-yloxy)propyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(3-pyridinyloxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.411583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8794763
• LogD (pH = 7.4): 1.9496601
• Log P: 1.9506491
• 摩尔折射率: 101.3967 cm^3
• 极化性: 38.658543 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: 2.98
• LOG S: -4.3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7