N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-N-methylbenzamide

• ChemBase编号: 686247
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)c1cc(c2ccc(cc2)O)ccc1)C
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C22H25N3O2/c1-16-14-17(2)25(23-16)13-5-12-24(3)22(27)20-7-4-6-19(15-20)18-8-10-21(26)11-9-18/h4,6-11,14-15,26H,5,12-13H2,1-3H3
• InChIKey: ABWZAICRNXEDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-N-methylbenzamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-N-methylbenzamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4'-hydroxy-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2322922
• LogD (pH = 7.4): 3.2338436
• Log P: 3.2353704
• 摩尔折射率: 119.6459 cm^3
• 极化性: 42.016865 Å^3
• 极化表面积: 58.36 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: 3.24
• LOG S: -4.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6