{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine

• ChemBase编号: 410420
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CNC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NCc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C23H24N4O/c1-3-22(16-8-10-24-11-9-16)25-14-20-15-26-27-23(20)19-5-4-18-13-21(28-2)7-6-17(18)12-19/h4-13,15,22,25H,3,14H2,1-2H3,(H,26,27)
• InChIKey: TZANIOAJPRFXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• 别名: N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyridinyl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.462083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1289381
• LogD (pH = 7.4): 2.6320357
• Log P: 4.146558
• 摩尔折射率: 112.0695 cm^3
• 极化性: 45.818302 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.72
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5