N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 343895
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NC(C(O)(CC=C)CC=C)C)ccc1
• Canonical SMILES: C=CCC(C(NC(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C)C)(CC=C)O
• InChI: InChI=1S/C28H32N4O3/c1-5-13-28(35,14-6-2)21(4)30-27(34)23-11-8-12-25(17-23)32-19-24(18-29-32)31-26(33)16-22-10-7-9-20(3)15-22/h5-12,15,17-19,21,35H,1-2,13-14,16H2,3-4H3,(H,30,34)(H,31,33)
• InChIKey: UOASGGMVNKZFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.663225
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.4686737
• LogD (pH = 7.4): 4.4686604
• Log P: 4.4686832
• 摩尔折射率: 141.1272 cm^3
• 极化性: 53.191658 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.23
• LOG S: -7.49
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 11