N-methyl-2-[2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)phenoxy]acetamide

• ChemBase编号: 517454
• 分子式: C22H22N6O3
• 平均质量: 418.44848
• 单一同位素质量: 418.17533859
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1c(OCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)COc1ccccc1c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C22H22N6O3/c1-23-21(30)14-31-19-10-6-4-7-16(19)15-11-24-28(12-15)13-20(29)25-22-17-8-3-5-9-18(17)27(2)26-22/h3-12H,13-14H2,1-2H3,(H,23,30)(H,25,26,29)
• InChIKey: NCTNBDMQVRHXCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)phenoxy]acetamide
• IUPAC传统名: N-methyl-2-[2-(1-{[(1-methylindazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)phenoxy]acetamide
• 别名: 2-(4-{2-[2-(methylamino)-2-oxoethoxy]phenyl}-1H-pyrazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.128891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7388127
• LogD (pH = 7.4): 1.7387798
• Log P: 1.7388574
• 摩尔折射率: 139.2708 cm^3
• 极化性: 46.046375 Å^3
• 极化表面积: 103.07 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.28
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7