3-(4-hydroxyphenyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 512216
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N(Cc1n[nH]c(c1)CCC)C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1cccc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C21H23N3O2/c1-3-5-18-13-19(23-22-18)14-24(2)21(26)17-7-4-6-16(12-17)15-8-10-20(25)11-9-15/h4,6-13,25H,3,5,14H2,1-2H3,(H,22,23)
• InChIKey: VFFRREHNGCRQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 4'-hydroxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8617115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8915198
• LogD (pH = 7.4): 3.8901894
• Log P: 3.8916798
• 摩尔折射率: 104.0994 cm^3
• 极化性: 40.250862 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.55
• LOG S: -4.2
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6