N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 340532
• 分子式: C26H24ClN5O2
• 平均质量: 473.95406
• 单一同位素质量: 473.16185271
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC2Oc3c(c4ncccn4)cc(cc3C2)Cl)cc1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H24ClN5O2/c1-16-10-17(2)32(31-16)15-18-4-6-19(7-5-18)26(33)30-14-22-12-20-11-21(27)13-23(24(20)34-22)25-28-8-3-9-29-25/h3-11,13,22H,12,14-15H2,1-2H3,(H,30,33)
• InChIKey: WWJNRCPAZNWZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.0252075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.089792
• LogD (pH = 7.4): 4.0925364
• Log P: 4.0925717
• 摩尔折射率: 153.7025 cm^3
• 极化性: 50.26269 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -8.0
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6