4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 384822
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC2Oc3c(cc(c4ncccc4C)cc3)C2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCC1Oc2c(C1)cc(cc2)c1ncccc1C)C
• InChI: InChI=1S/C28H28N4O2/c1-18-5-4-12-29-27(18)23-10-11-26-24(14-23)15-25(34-26)16-30-28(33)22-8-6-21(7-9-22)17-32-20(3)13-19(2)31-32/h4-14,25H,15-17H2,1-3H3,(H,30,33)
• InChIKey: UJUMSDOMLFXZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.025208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4864326
• LogD (pH = 7.4): 4.601663
• Log P: 4.603357
• 摩尔折射率: 144.4708 cm^3
• 极化性: 51.74011 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -8.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6