N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 226595
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O/c1-24-20(14-18(23-24)16-8-3-2-4-9-16)21(26)22-15-17-10-7-13-25-12-6-5-11-19(17)25/h2-4,8-9,14,17,19H,5-7,10-13,15H2,1H3,(H,22,26)/t17-,19+/m0/s1
• InChIKey: MEZKDHDTJXXNNN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-5-phenylpyrazole-3-carboxamide

登记号

• PubChem SID: 164282505
• PubChem CID: 71753755

理论计算性质

• Acid pKa: 14.67555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5016472
• LogD (pH = 7.4): 0.82871693
• Log P: 2.867596
• 摩尔折射率: 115.5607 cm^3
• 极化性: 41.19109 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds