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

• ChemBase编号: 337733
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H19N5O/c1-9-5-14(20-19-9)15(21)18-8-13-10(2)17-7-11-6-16-4-3-12(11)13/h5,7,16H,3-4,6,8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: RJHLXNUEAIXCBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.915099
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3891742
• LogD (pH = 7.4): -1.8577198
• Log P: -0.6623593
• 摩尔折射率: 81.7943 cm^3
• 极化性: 30.284365 Å^3
• 极化表面积: 82.7 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: 3
• Log P: -0.87
• LOG S: -0.55
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3