N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 228135
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(cc(n[nH]1)c1sccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccs1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24N4OS/c23-18(15-11-14(20-21-15)17-7-4-10-24-17)19-12-13-5-3-9-22-8-2-1-6-16(13)22/h4,7,10-11,13,16H,1-3,5-6,8-9,12H2,(H,19,23)(H,20,21)/t13-,16+/m0/s1
• InChIKey: KDFCASYVFGRIMK-XJKSGUPXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284045
• PubChem CID: 71755253

理论计算性质

• Acid pKa: 8.730082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8441231
• LogD (pH = 7.4): 0.4818021
• Log P: 1.5854737
• 摩尔折射率: 97.2346 cm^3
• 极化性: 38.076473 Å^3
• 极化表面积: 61.02 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