1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 705505
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C15H19N5O/c1-10-7-17-11(8-16-10)9-18-15(21)14-12-5-3-4-6-13(12)20(2)19-14/h7-8H,3-6,9H2,1-2H3,(H,18,21)
• InChIKey: WPNQBIPUADNUQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57957256
• LogD (pH = 7.4): 0.57959044
• Log P: 0.57959074
• 摩尔折射率: 90.4463 cm^3
• 极化性: 29.64915 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.34
• LOG S: -2.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3