3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide

• ChemBase编号: 427788
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c12c(OC(C2)CNC(=O)CCn2nc(cc2)C)ccc2c1ccc(c2)c1cnccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1cccnc1
• InChI: InChI=1S/C25H24N4O2/c1-17-8-11-29(28-17)12-9-25(30)27-16-21-14-23-22-6-4-18(20-3-2-10-26-15-20)13-19(22)5-7-24(23)31-21/h2-8,10-11,13,15,21H,9,12,14,16H2,1H3,(H,27,30)
• InChIKey: HNYUSZKCZAHUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide
• 别名: 3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(3-pyridinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.435819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7664824
• LogD (pH = 7.4): 2.826113
• Log P: 2.8269403
• 摩尔折射率: 130.0173 cm^3
• 极化性: 48.29526 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: 3.59
• LOG S: -6.31
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6