N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 226663
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30N4O/c1-16-13-17(2)26(24-16)20-9-5-7-18(14-20)22(27)23-15-19-8-6-12-25-11-4-3-10-21(19)25/h5,7,9,13-14,19,21H,3-4,6,8,10-12,15H2,1-2H3,(H,23,27)/t19-,21+/m0/s1
• InChIKey: ICWXCUCEWKUKGI-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide

登记号

• PubChem SID: 164282573
• PubChem CID: 71753821

理论计算性质

• Acid pKa: 15.176874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46497914
• LogD (pH = 7.4): 0.8722957
• Log P: 2.903409
• 摩尔折射率: 110.1185 cm^3
• 极化性: 42.256115 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