N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 426341
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1n(c2c(c1CNC(=O)c1cc(ncc1)NC)cccc2)CC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C17H19N5O/c1-3-22-15-7-5-4-6-13(15)14(21-22)11-20-17(23)12-8-9-19-16(10-12)18-2/h4-10H,3,11H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: KKBOUUDQMWQHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.114724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4115185
• LogD (pH = 7.4): 1.505269
• Log P: 1.5066164
• 摩尔折射率: 102.4536 cm^3
• 极化性: 34.592205 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.7
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5