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

• ChemBase编号: 508837
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1[nH]c(c(c1CCC(=O)NCCCc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-14(2)20-21-17(13)10-11-18(22)19-12-4-5-15-6-8-16(23-3)9-7-15/h6-9H,4-5,10-12H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: RSJOFWJSVSQMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.407594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6631718
• LogD (pH = 7.4): 2.6634076
• Log P: 2.6634107
• 摩尔折射率: 92.5718 cm^3
• 极化性: 35.028637 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8