N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(1H-indazol-1-yl)acetamide

• ChemBase编号: 437080
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(ncc2c1cccc2)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cn1ncc2c1cccc2)CC
• InChI: InChI=1S/C19H23N5O/c1-3-23(4-2)19-16(9-7-11-20-19)12-21-18(25)14-24-17-10-6-5-8-15(17)13-22-24/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,25)
• InChIKey: CLPGRJZXWUICKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.535754
• LogD (pH = 7.4): 2.2128997
• Log P: 2.2376184
• 摩尔折射率: 110.7876 cm^3
• 极化性: 38.579094 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4