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

• ChemBase编号: 227514
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26N4O/c25-20(18-13-17(22-23-18)15-7-2-1-3-8-15)21-14-16-9-6-12-24-11-5-4-10-19(16)24/h1-3,7-8,13,16,19H,4-6,9-12,14H2,(H,21,25)(H,22,23)/t16-,19+/m0/s1
• InChIKey: CBTDZZQHBUWVLX-QFBILLFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283424
• PubChem CID: 71754644

理论计算性质

• Acid pKa: 9.128441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.62517875
• LogD (pH = 7.4): 0.70165855
• Log P: 2.0244422
• 摩尔折射率: 100.3447 cm^3
• 极化性: 39.42847 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