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

• ChemBase编号: 228137
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-27-17-9-7-15(8-10-17)18-13-19(24-23-18)21(26)22-14-16-5-4-12-25-11-3-2-6-20(16)25/h7-10,13,16,20H,2-6,11-12,14H2,1H3,(H,22,26)(H,23,24)/t16-,20+/m0/s1
• InChIKey: MXASQKXJRPXUBH-OXJNMPFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284047
• PubChem CID: 71755255

理论计算性质

• Acid pKa: 9.75817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7830207
• LogD (pH = 7.4): 0.5438306
• Log P: 1.8802015
• 摩尔折射率: 106.8079 cm^3
• 极化性: 41.92854 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 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