3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}benzamide

• ChemBase编号: 361034
• 分子式: C29H25N5O2
• 平均质量: 475.5411
• 单一同位素质量: 475.20082507
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2Oc3c(c4c(cc(c5ncccn5)cc4)cc3)C2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ncccn1
• InChI: InChI=1S/C29H25N5O2/c1-18-13-19(2)34(33-18)23-6-3-5-22(15-23)29(35)32-17-24-16-26-25-9-7-21(28-30-11-4-12-31-28)14-20(25)8-10-27(26)36-24/h3-15,24H,16-17H2,1-2H3,(H,32,35)
• InChIKey: DTRRDDIFXISJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(2-pyrimidinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.145229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.453601
• LogD (pH = 7.4): 4.454971
• Log P: 4.4549885
• 摩尔折射率: 150.1936 cm^3
• 极化性: 54.859898 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.84
• LOG S: -8.69
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5