N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 227082
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O/c1-16-19(15-23-25(16)18-9-3-2-4-10-18)21(26)22-14-17-8-7-13-24-12-6-5-11-20(17)24/h2-4,9-10,15,17,20H,5-8,11-14H2,1H3,(H,22,26)/t17-,20+/m0/s1
• InChIKey: ZHLPDAJZEUBENR-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-1-phenylpyrazole-4-carboxamide

登记号

• PubChem SID: 164282992
• PubChem CID: 71754219

理论计算性质

• Acid pKa: 13.668354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5827126
• LogD (pH = 7.4): 0.7837998
• Log P: 2.7720387
• 摩尔折射率: 105.527 cm^3
• 极化性: 40.498737 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