N,N-dimethyl-2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 617691
• 分子式: C21H21N7O2
• 平均质量: 403.43714
• 单一同位素质量: 403.17567295
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2c(C(=O)N(C)C)cccn2)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C21H21N7O2/c1-26(2)21(30)16-8-6-10-22-19(16)14-11-23-28(12-14)13-18(29)24-20-15-7-4-5-9-17(15)27(3)25-20/h4-12H,13H2,1-3H3,(H,24,25,29)
• InChIKey: AEKXVWMJYYCYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(1-{[(1-methylindazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-(1-{2-[(1-methyl-1H-indazol-3-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4674265
• LogD (pH = 7.4): 1.4678982
• Log P: 1.4679823
• 摩尔折射率: 136.347 cm^3
• 极化性: 44.264423 Å^3
• 极化表面积: 97.94 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.8
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5