N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 427614
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H17N5O/c1-21(2)15-11(6-5-9-17-15)10-18-16(22)14-12-7-3-4-8-13(12)19-20-14/h3-9H,10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: ATVWTAPSQQGOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.222911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2198578
• LogD (pH = 7.4): 1.9313627
• Log P: 1.9657764
• 摩尔折射率: 86.874 cm^3
• 极化性: 32.841644 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3