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

• ChemBase编号: 413472
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(c[nH]n1)CNCCCOc1cnccc1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCCCOc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c1-28-21-8-7-17-12-19(6-5-18(17)13-21)23-20(15-26-27-23)14-24-10-3-11-29-22-4-2-9-25-16-22/h2,4-9,12-13,15-16,24H,3,10-11,14H2,1H3,(H,26,27)
• InChIKey: RMUZEPLHBVXNSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03667124
• LogD (pH = 7.4): 1.2162946
• Log P: 3.1869967
• 摩尔折射率: 113.9317 cm^3
• 极化性: 46.446644 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.86
• LOG S: -3.72
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 8