N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 576185
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c2n(nc1)cccc2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cnn2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H19N5O/c1-12-15(14-5-6-19-8-13(14)9-20-12)10-21-18(24)16-11-22-23-7-3-2-4-17(16)23/h2-4,7,9,11,19H,5-6,8,10H2,1H3,(H,21,24)
• InChIKey: FWOYIJUSNSGXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.711322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2149463
• LogD (pH = 7.4): -0.6826932
• Log P: 0.81390756
• 摩尔折射率: 103.5578 cm^3
• 极化性: 35.326107 Å^3
• 极化表面积: 71.32 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: 0.56
• LOG S: -0.72
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3