N-[6-methyl-5-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridin-2-yl]propanamide

• ChemBase编号: 633212
• 分子式: C22H23N7O2
• 平均质量: 417.46372
• 单一同位素质量: 417.19132301
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1c(nc(NC(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(n1)C)c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C22H23N7O2/c1-4-20(30)25-19-10-9-16(14(2)24-19)15-11-23-29(12-15)13-21(31)26-22-17-7-5-6-8-18(17)28(3)27-22/h5-12H,4,13H2,1-3H3,(H,24,25,30)(H,26,27,31)
• InChIKey: OQUCRGYORACYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-methyl-5-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridin-2-yl]propanamide
• IUPAC传统名: N-[6-methyl-5-(1-{[(1-methylindazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)pyridin-2-yl]propanamide
• 别名: N-[6-methyl-5-(1-{2-[(1-methyl-1H-indazol-3-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)pyridin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.083335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4240036
• LogD (pH = 7.4): 2.4478135
• Log P: 2.4482133
• 摩尔折射率: 142.2421 cm^3
• 极化性: 46.228336 Å^3
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -4.2
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6