(dicyclopropylmethyl)(methyl){[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 461391
• 分子式: C22H25N3
• 平均质量: 331.454
• 单一同位素质量: 331.20484782
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(C(C1CC1)C1CC1)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3/c1-25(22(16-9-10-16)17-11-12-17)14-18-13-23-24-21(18)20-8-4-6-15-5-2-3-7-19(15)20/h2-8,13,16-17,22H,9-12,14H2,1H3,(H,23,24)
• InChIKey: BIONIYZNDHUMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)(methyl){[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: (dicyclopropylmethyl)(methyl){[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amine
• 别名: (dicyclopropylmethyl)methyl{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.39461
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3905574
• LogD (pH = 7.4): 2.1809516
• Log P: 4.862301
• 摩尔折射率: 103.0567 cm^3
• 极化性: 42.42564 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.77
• LOG S: -3.44
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6