(1S,4S)-2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 541740
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H23N3/c1-12-3-5-15(7-13(12)2)18-16(9-19-20-18)11-21-10-14-4-6-17(21)8-14/h3,5,7,9,14,17H,4,6,8,10-11H2,1-2H3,(H,19,20)/t14-,17-/m0/s1
• InChIKey: VSMZRYXIZMHZLP-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 14.508147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71091396
• LogD (pH = 7.4): 2.040934
• Log P: 4.080318
• 摩尔折射率: 87.6869 cm^3
• 极化性: 34.64283 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.46
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3