{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amine

• ChemBase编号: 358387
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NCc1c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C27H29N5O/c1-16(2)25(27-30-23-10-5-17(3)11-24(23)31-27)28-14-21-15-29-32-26(21)20-7-6-19-13-22(33-4)9-8-18(19)12-20/h5-13,15-16,25,28H,14H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: GMINVGCOMGNYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amine
• 别名: N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-1-propanamine

理论计算性质

JChem

• Log P: 5.7542386
• 摩尔折射率: 132.0518 cm^3
• 极化性: 54.69462 Å^3
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 11.669371
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3459485
• LogD (pH = 7.4): 5.0734677

Provided by Chembridge

• Log P: 4.82
• LOG S: -4.7
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3