N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 380734
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N(Cc2ncc(cc2)CC)C)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C28H29N5O2/c1-4-21-11-12-24(29-16-21)18-32(3)28(35)23-9-6-10-26(15-23)33-19-25(17-30-33)31-27(34)14-22-8-5-7-20(2)13-22/h5-13,15-17,19H,4,14,18H2,1-3H3,(H,31,34)
• InChIKey: ZVMKMOQJLMNUNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.439949
• LogD (pH = 7.4): 4.4881153
• Log P: 4.488791
• 摩尔折射率: 139.4933 cm^3
• 极化性: 52.4635 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -8.1
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7