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

• ChemBase编号: 589547
• 分子式: C22H21N7O2
• 平均质量: 415.44784
• 单一同位素质量: 415.17567295
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2c(C(=O)NCC=C)cccn2)c1
• Canonical SMILES: C=CCNC(=O)c1cccnc1c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C22H21N7O2/c1-3-10-24-22(31)17-8-6-11-23-20(17)15-12-25-29(13-15)14-19(30)26-21-16-7-4-5-9-18(16)28(2)27-21/h3-9,11-13H,1,10,14H2,2H3,(H,24,31)(H,26,27,30)
• InChIKey: JKWXQALQYKBKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(1-{[(1-methylindazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-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: 11.128744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9749918
• LogD (pH = 7.4): 1.9754719
• Log P: 1.975556
• 摩尔折射率: 140.613 cm^3
• 极化性: 45.867382 Å^3
• 极化表面积: 106.73 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: 1.7
• LOG S: -3.68
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 7