N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]benzamide

• ChemBase编号: 227951
• 分子式: C24H32ClN5O2
• 平均质量: 457.99618
• 单一同位素质量: 457.22445297
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)Cl)C)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H32ClN5O2/c1-16-23(25)17(2)30(28-16)15-22(31)27-20-10-8-18(9-11-20)24(32)26-14-19-6-5-13-29-12-4-3-7-21(19)29/h8-11,19,21H,3-7,12-15H2,1-2H3,(H,26,32)(H,27,31)/t19-,21+/m0/s1
• InChIKey: OSHFYXCQECDYFD-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamido]benzamide

登记号

• PubChem SID: 164283861
• PubChem CID: 71755071

理论计算性质

• Acid pKa: 12.774993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6066097
• LogD (pH = 7.4): 0.7275844
• Log P: 2.7617805
• 摩尔折射率: 139.8269 cm^3
• 极化性: 48.365627 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 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