5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 612556
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(c2c(n[nH]1)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N5O/c1-19-18(24)17-14-12-22(10-7-15(14)20-21-17)11-13-5-4-9-23-8-3-2-6-16(13)23/h13,16H,2-12H2,1H3,(H,19,24)(H,20,21)/t13-,16+/m0/s1
• InChIKey: LRBVFFYVBRVJRV-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.661947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3378196
• LogD (pH = 7.4): -1.4159749
• Log P: 0.08665973
• 摩尔折射率: 96.855 cm^3
• 极化性: 36.542946 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.17
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3