(1S,4S)-2-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 649641
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)N2[C@H]3C[C@H](NC3)C2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C16H18N4O2/c1-22-13-4-2-10(3-5-13)14-7-15(19-18-14)16(21)20-9-11-6-12(20)8-17-11/h2-5,7,11-12,17H,6,8-9H2,1H3,(H,18,19)/t11-,12-/m0/s1
• InChIKey: BWHSAWUTTSCRGY-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 9.226343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3485854
• LogD (pH = 7.4): -1.3708892
• Log P: 0.0509903
• 摩尔折射率: 82.7143 cm^3
• 极化性: 32.71394 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.11
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3