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

• ChemBase编号: 226683
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(nc(c1)c1ccc(cc1)OC)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1nn(c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C22H30N4O2/c1-25-21(14-19(24-25)16-8-10-18(28-2)11-9-16)22(27)23-15-17-6-5-13-26-12-4-3-7-20(17)26/h8-11,14,17,20H,3-7,12-13,15H2,1-2H3,(H,23,27)/t17-,20+/m0/s1
• InChIKey: GVSGTFNQYPQSJK-FXAWDEMLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282593
• PubChem CID: 71753840

理论计算性质

• Acid pKa: 14.677598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65935254
• LogD (pH = 7.4): 0.670928
• Log P: 2.7099247
• 摩尔折射率: 122.0239 cm^3
• 极化性: 43.690624 Å^3
• 极化表面积: 59.39 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