N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 226641
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nn(c2c1cccc2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N4O/c1-22-17-10-3-2-8-15(17)18(21-22)19(24)20-13-14-7-6-12-23-11-5-4-9-16(14)23/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: BVNOCQFUEAJMIL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methylindazole-3-carboxamide

登记号

• PubChem SID: 164282551
• PubChem CID: 71753799

理论计算性质

• Acid pKa: 14.651705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0229663
• LogD (pH = 7.4): 0.3715562
• Log P: 2.3192472
• 摩尔折射率: 106.8747 cm^3
• 极化性: 37.741554 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 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