N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 228045
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)Cl)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H25ClN4O/c21-16-8-6-14(7-9-16)17-12-18(24-23-17)20(26)22-13-15-4-3-11-25-10-2-1-5-19(15)25/h6-9,12,15,19H,1-5,10-11,13H2,(H,22,26)(H,23,24)/t15-,19+/m0/s1
• InChIKey: UOVDWAMJYCHVQU-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(4-chlorophenyl)-2H-pyrazole-3-carboxamide

登记号

• PubChem SID: 164283955
• PubChem CID: 71755163

理论计算性质

• Acid pKa: 9.127319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0211289
• LogD (pH = 7.4): 1.3057027
• Log P: 2.6279275
• 摩尔折射率: 105.1495 cm^3
• 极化性: 41.271954 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