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

• ChemBase编号: 227422
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c2cc([nH]n2)C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1n[nH]c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C)C
• InChI: InChI=1S/C20H30N6O/c1-13-19(14(2)25(3)24-13)16-11-17(23-22-16)20(27)21-12-15-7-6-10-26-9-5-4-8-18(15)26/h11,15,18H,4-10,12H2,1-3H3,(H,21,27)(H,22,23)/t15-,18+/m0/s1
• InChIKey: KJBYJLKQYRFYSL-MAUKXSAKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283332
• PubChem CID: 71754550

理论计算性质

• Acid pKa: 8.813201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8646847
• LogD (pH = 7.4): -0.5376282
• Log P: 0.6186293
• 摩尔折射率: 118.9893 cm^3
• 极化性: 41.51121 Å^3
• 极化表面积: 78.84 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