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

• ChemBase编号: 788558
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c2c([nH]n1)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H31N5O/c1-22(2)19(25)18-15-13-23(11-8-16(15)20-21-18)12-14-6-5-10-24-9-4-3-7-17(14)24/h14,17H,3-13H2,1-2H3,(H,20,21)/t14-,17+/m0/s1
• InChIKey: NSAQDHDBHKDUPY-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.037991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0211926
• LogD (pH = 7.4): -1.0855825
• Log P: 0.6709396
• 摩尔折射率: 102.0679 cm^3
• 极化性: 38.386402 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.2
• LOG S: -3.2
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3